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 10BrN 3
Chemical formula moiety C 14H 10BrN 3
Crystal system monoclinic
Space group H-M C 1 c 1
Space group Hall
Data collection temperature 173.0

Refinement results
R Factor (Obs) 0.0237
R Factor (All) 0.0254
Weighted R Factor (Obs) 0.0525
Weighted R Factor (All) 0.0533

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/C14H10BrN3/c15- 13- 3- 1- 2- 4- 14(13)18- 17- 10- 12- 7- 5- 11(9- 16)6- 8- 12/h1- 8,10,18H/b17- 10+

SMILES:

[H]C(=NN([H]) C1=C([H]) C([H]) =C([H]) C([H]) =C1Br) C2=C([H]) C([H]) =C(C#N) C([H]) =C2([H])