Crystallography Open Database

Information card for entry 2105619

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Structure parameters

Chemical name	E,2-(4-cyanophenylhydrazono)-3-oxobutanenitrile
Formula	C11 H8 N4 O
Calculated formula	C11 H8 N4 O
SMILES	N#Cc1ccc(cc1)N/N=C(/C(=O)C)C#N
Title of publication	Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones
Authors of publication	Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	6
Pages of publication	994 - 1004
a	7.196 ± 0.003 Å
b	14.125 ± 0.002 Å
c	10.862 ± 0.002 Å
α	90°
β	97.34 ± 0.03°
γ	90°
Cell volume	1095 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1536
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105619.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105619.cif
90935	2013-11-21	cif/ Adding structures of 2105619, 2105620, 2105621, 2105622, 2105623, 2105624 via cif-deposit CGI script.	2105619.cif