Isostructuralism among "bridge-flipped" isomeric benzylideneanilines and phenylhydrazones

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Publisher: Acta Crystallographica
Journal: Section B
Year/Issue: 2007/03-00

Article (via DOI): 10.1107/S0108768107018034
Compound Class:organic
Date Recorded:2007-01-04

Contact Author: William H. Ojala
e-mail: whojala@stthomas.edu

Data collection parameters
Chemical formula sum C 14H 12BrN
Chemical formula moiety C 14H 12BrN
Crystal system orthorhombic
Space group H-M P b c n
Space group Hall
Data collection temperature 173.0

Refinement results
R Factor (Obs) 0.0292
R Factor (All) 0.0345
Weighted R Factor (Obs) 0.0653
Weighted R Factor (All) 0.0673

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:


Enter Jmol script:

InChI:

InChI=1/C14H12BrN/c1- 11- 6- 2- 3- 7- 12(11)10- 16- 14- 9- 5- 4- 8- 13(14)15/h2- 10H,1H3/b16- 10+

SMILES:

[H]C(=NC1=C([H]) C([H]) =C([H]) C([H]) =C1Br) C=2C([H]) =C([H]) C([H]) =C([H]) C=2C([H]) ([H]) [H]