This document provides an overview of searching for inorganic and organometallic substances in Reaxys. It discusses searching by name, molecular formula, structure queries, and using ligand codes. The agenda covers searching for inorganics using these fields, and searching for organometallics and coordination compounds using structure queries and ligand codes. Examples of queries are provided to illustrate how to search for specific substances and properties.
Searching for Inorganic Organometallic Substances in Reaxys 2013
1. SEARCHING FOR INORGANIC AND
ORGANOMETALLIC SUBSTANCES IN
REAXYS
Webinar presented November 19, 2013
Christine Flemming
Elsevier Product Training Manager
November 19, 2013
2. Look for the slides and
webinar recordings on
SlideShare and YouTube
4. 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
6. I NEED INFORMATION…….
How can I find property data for copper sulfate?
Are there any examples of reactions using Tin chloride as a
catalyst?
Is there any information on tin-doped chromium?
6
7. HOW DO I FORMULATE THE QUERY?
Structure
Name
Stannous chloride
Tin (ii) chloride
Tin dichloride
Molecular
Formula
Cl2Sn
SnCl2
CAS #
7772-99-8
7
11. MOLECULAR
FORMULA
Best to use:
Alphabetical order
CNBr
Capital letters
when appropriate
Ranges and
wildcards allowed
These formats also work:
CBrN
BrCN
Retrieves 27
substances
11
16. CHEMICAL NAME SEGMENT
Difference between “CN” field and “CNS” field
Chemical Name field
“is”
9
“starts with”
97
“ends with”
51
“contains”
228
Chemical Name Segment field
172
16
18. LINEAR STRUCTURE FORMULA FIELD
Use the Linear Structure Formula field when searching for:
•
•
Doped compounds
Compounds with a particular charge
For doped compounds, the formulas of the dopants are separated from the
basis compound by the designation “dot”:
Tin-doped chromium
Use
alphabetical
order
CrdotSn
18
19. LINEAR STRUCTURE FORMULA FIELD
Use the Linear Structure Formula field when searching for:
•
•
Doped compounds
Compounds with a particular charge
For multi-fragment compounds the Mol. formulas of individual fragments are
separated from one another by asterisks (*).
Zirconium silicate
Use
alphabetical
order
Zr(4+)*O4Si(4-)
19
20. FRAGMENT MOLECULAR
FORMULA FIELD
This field is searchable but not
displayable
Use the Fragment Molecular
Formula field to retrieve all
compounds containing a given
fragment, and the fragments
themselves.
Find substances containing
hexacyanoferrate(III) fragments
C6FeN6(3-)*
20
21. MF RANGE FIELD
This field is searchable but
not displayable
The MF Range field allows
the searching of ranges with
molecular formula. It is
calculated during the search
"on the fly".
Search for substances
containing Barium, copper, and
a variable amount of oxygen
Ba2Cu3O(6-8)
21
22. ALLOYS
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 %.
Ag2Mg
22
31. LIGAND CODES
Use these field codes when setting up your queries
There are also “special” ligand fields
32. 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'
33. THANK YOU
Next webinar:
Tomorrow, Nov. 20, 2013
Reaxys Medicinal Chemistry
10:00 AM – 10:45 AM EDT
c.flemming@elsevier.com
Please complete the survey that
appears at the end of this webinar
Thank you!