Inorganic and organometallic chemistry: The Reaxys solution_may24_cf

Welcome to our Reaxys webinar!

Searching for Inorganic and Organometallic Substances in Reaxys

Your presenter: Chris FlemmingYour host: Ani Marrs

Your host: Ani Marrs Your presenter: Chris Flemming

Welcome to our Reaxys webinar!

Searching for Inorganic and Organometallic Substances in Reaxys

Need to know

• Webinar control panel:‘chat’ for questions or ‘ask a question’minimize option for full screen view

• Q&A after presentation

Welcome to our Reaxys webinar!

Searching for Inorganic and Organometallic Substances in Reaxys

Ceramics

Materials

Glass

Alloys

Biomolecules

BatteriesPolymers

Dyes

Electronics

Agenda

• Search for inorganic substances using name, molecular formula, and structure queries

• Search for organometallic and coordination compounds using structure queries

• Search for organometallic and coordination compounds using ligand codes

Inorganics

I Need Information…….

Is there any information on tin-doped chromium?

Are there any examples of reactions using Tin chloride as a catalyst?

How can I find property data for copper sulfate?

How do I formulate the query?

7772-99-8 Stannous chlorideTin (ii) chlorideTin dichloride

Cl2SnSnCl2

Structure Name Molecular CAS #Formula

Generate a Structure

Copper sulfate

Form-based Tab - Identification Data Fields

CAS number, Name, and Molecular formula fields

CAS Number

CAS number, Name, and Molecular formula fields

Include hyphens 7758-99-8

Retrieves 1 substance

Molecular Formula

CAS number, Name, and Molecular formula fields

Best to use:

Alphabetical order

Capital letters when appropriateCuO4S

Retrieves 9 substances

These formats also work:

Cu(SO4)CuSO4O4CuS

Ranges and wildcards allowed

Chemical Name

CAS number, Name, and Molecular formula fields

Capital letters not necessary

Wildcards allowed

Use operators: is, starts with, ends with, and contains

copper sulfate

Retrieves 3 substances

Chemical Name - Index

CAS number, Name, and Molecular formula fields

Use the Index to select names

copper sulfate

Retrieves 6 substances

CAS number

Name

Molecular Formula

Advanced Tab

The Advanced Search tab offers hundreds of searchable fields and data operators for creative querying.

Advanced Tab - Name and CAS number fields

Retrieves 224 substances,i.e. “triphosgene” “phosgenedichloromethane”

Retrieves 90 substances, i.e.

“phosgene-pyridin” “[(11)C]phosgene”

IDE.RN =7758-99-8Retrieves 51 substances, i.e. “phosgene” “phosgene, (20percent)”

Advanced Search queries use the following syntax:

<fieldcode> <operator> <field value>

“Best” of several CAS numbers.

IDE.CN = phosgeneIDE.CN = *phosgene*IDE.CNS = phosgene

Advanced Tab – Molecular Formula fields

Advanced Tab – Molecular Formula fields (Linear Structure Field)

Use alphabetical order

For multi-fragment compounds theMol. formulas of individual fragments are separated from one another byasterisks (*).

For doped compounds, the formulas of the dopants are separated from the basiscompound by the designation “dot”.

IDE.LSF='CrdotSn'Use the Linear StructureFormula field when searching for compoundswith a particular charge

Use the Linear StructureFormula field when searching for doped compounds.

tin-doped chromiumIDE.LSF='Zr(4+)*O4Si(4-)' Zirconium silicate

 This field is searchable but not displayable

Advanced Tab – Molecular Formula fields (Fragment MF Field)

Use the Fragment MolecularFormula field to retrieveall compounds containing a givenfragment, and the fragmentsthemselves.

Find substances containinghexacyanoferrate(III)fragments

IDE.FMF = 'C6FeN6(3-)*'

IDE.MOFO = 'Ba2Cu3O(6-8)'

Advanced Tab – Molecular Formula fields (MF Range Field)

The MF Range field allows the searching of ranges with molecular formula. It is calculated during the search "on the fly".

 This field is searchable but not displayable

This field enables you to search for alloys, glasses and ceramic materials. The content of each constituent, an element or compound, is displayed in the results by a percentage value. The percentage may be shown as weight %, atom %, volume %, or unknown %.  

Alloys

Organometallics and Coordination Compounds

Strategies

Use templates

8-membered ring

5-membered ring

6-membered ring

7-membered ring

Strategies

Use Link Nodes

Strategies

Use bond Types

Drag bonds to a common point

Ligand Search Fields

One-center ligand

Multi-center ligand

Ligand Codes

Use these field codes when setting up your queries

There are also “special” ligand fields

Example

Find substances where iron is bonded to at least one CO, at least one C, and also bonded to anything else.

Query is: LIGO.BASE = 'fe*' AND LIGO.FORM = 'l' AND LIGO.FORM = 'co'

Poll

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Questions and Answers

Thank You

For more information and questions please contact bdtraining@elsevier.com

Our next Reaxys webinar will be June 21 and will it will be an introduction to Reaxys.

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Go to www.trainingdesk.elsevier.com/reaxys for all training related materials