Crystallography Open Database

Information card for entry 8104849

Preview

Coordinates	8104849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Br Cl2 N2 O3
Calculated formula	C15 H13 Br Cl2 N2 O3
SMILES	Brc1ccc(C(=O)N/N=C/c2c(O)c(Cl)cc(Cl)c2)cc1.OC
Title of publication	Crystal structure of 4-bromo-N′-[3,5-dichloro-2-hydroxyphenyl)methylidene]benzohydrazide methanol solvate, C15H13BrCl2N2O3
Authors of publication	Xu, Xindi; Huang, Meifen; Wang, Man; 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	421 - 423
a	7.4135 ± 0.0004 Å
b	13.3008 ± 0.0008 Å
c	16.9956 ± 0.0007 Å
α	90°
β	104.445 ± 0.002°
γ	90°
Cell volume	1622.88 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.06
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
273932 (current)	2022-03-23	cif/ Adding structures of 8104849 via cif-deposit CGI script.	8104849.cif