Crystallography Open Database

Information card for entry 2108294

Preview

Coordinates	2108294.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N'-(4-Hydroxybenzylidene)isonicotinohydrazide
Formula	C13 H11 N3 O2
Calculated formula	C13 H11 N3 O2
SMILES	O=C(N/N=C/c1ccc(O)cc1)c1ccncc1
Title of publication	Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane
Authors of publication	Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	6
a	8.4553 ± 0.0014 Å
b	10.1812 ± 0.0016 Å
c	13.408 ± 0.002 Å
α	90°
β	98.646 ± 0.002°
γ	90°
Cell volume	1141.1 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0677
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
212030 (current)	2018-11-17	cif/ Adding structures of 2108294, 2108295 via cif-deposit CGI script.	2108294.cif