Crystallography Open Database

Information card for entry 7211565

Preview

Coordinates	7211565.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-cyanobenzohydrazide
Chemical name	4-cyanobenzohydrazide
Formula	C8 H7 N3 O
Calculated formula	C8 H7 N3 O
SMILES	C(=O)(c1ccc(cc1)C#N)NN
Title of publication	Competitive H-bonding synthons in organic hydrazides
Authors of publication	Centore, Roberto; Carella, Antonio; Tuzi, Angela; Capobianco, Amedeo; Peluso, Andrea
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	1186
a	15.93 ± 0.01 Å
b	3.816 ± 0.003 Å
c	12.689 ± 0.009 Å
α	90°
β	97.11 ± 0.07°
γ	90°
Cell volume	765.4 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0967
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180446 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/15.	7211565.cif
92117	2014-01-12	cif/ Adding structures of 7211563, 7211564, 7211565, 7211566 via cif-deposit CGI script.	7211565.cif