o-Chloro- and o-bromobenzonitrile: pseudosymmetry and pseudo-isostructural packing

This material is Open Knowlege

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Publisher: Acta Crystallographica
Journal: Section C
Year/Issue: 2007/01-00

Article (via DOI): 10.1107/S0108270106048451
Compound Class:organic
Date Recorded:2006-10-14

Contact Author:
e-mail: britton@chem.umn.edu

Data collection parameters

Chemical formula sum C 7H 4ClN
Chemical formula moiety C 7H 4ClN
Crystal system monoclinic
Space group H-M P 21/c
Space group Hall
Data collection temperature 174.0

Refinement results

R Factor (Obs) 0.048
R Factor (All) 0.08
Weighted R Factor (Obs) 0.093
Weighted R Factor (All) 0.102

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML
CIF ( cached / original)

Validation

CheckCIF

Images

Ellipsoid

Show no. of unit cells along axis:

a:


b:


c:


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InChI:

InChI=1/4C7H4ClN/c4*8- 7- 4- 2- 1- 3- 6(7)5- 9/h4*1- 4H

SMILES:

[H]C=1C([H]) =C([H]) C(=C(C#N) C=1([H]) ) Cl.[H]C1=C([H]) C([H]) =C(C(C#N) =C1([H]) ) Cl.[H]C1=C([H]) C([H]) =C(C(C#N) =C1([H]) ) Cl.[H]C1=C([H]) C([H]) =C(C(C#N) =C1([H]) ) Cl