Crystallography Open Database

Information card for entry 8104819

Preview

Coordinates	8104819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 Br2 N2 O3
Calculated formula	C15 H14 Br2 N2 O3
SMILES	Brc1ccc(cc1)C(=O)N/N=C/c1c(c(Br)ccc1)O.CO
Title of publication	Crystal structure of 4-bromo-N′-[(3-bromo-2-hydroxyphenyl)methylidene]benzohydrazide methanol solvate, C15H14Br2N2O3
Authors of publication	Xu, Xindi; Ma, Xun; Huang, Meifen; Li, Tianyu; Wu, Qiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	323 - 324
a	7.2748 ± 0.0003 Å
b	9.0786 ± 0.0004 Å
c	12.8613 ± 0.0005 Å
α	99.458 ± 0.002°
β	100.401 ± 0.002°
γ	99.499 ± 0.002°
Cell volume	807.35 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
273867 (current)	2022-03-21	cif/ Adding structures of 8104819 via cif-deposit CGI script.	8104819.cif