Crystallography Open Database

Information card for entry 8104936

Preview

Coordinates	8104936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Br N3 O3
Calculated formula	C14 H14 Br N3 O3
SMILES	Brc1ccc(O)c(c1)/C=N/NC(=O)Nc1ccccc1.O
Title of publication	The crystal structure of (E)-2-(5-bromo-2-hydroxybenzylidene)-N-phenylhydrazine-1- carboxamide monohydrate, C14H14BrN3O3
Authors of publication	Li-Hua, Wang; Xiao-Jing, Zhou; Li-Li, Liu; Ai-Ling, Zhang; Xi-Shi, Tai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	251 - 252
a	32.932 ± 0.003 Å
b	5.849 ± 0.0007 Å
c	7.3606 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1417.8 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
274099 (current)	2022-03-30	cif/ Adding structures of 8104936 via cif-deposit CGI script.	8104936.cif