Crystallography Open Database

Information card for entry 8105001

Preview

Coordinates	8105001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br N2 O2
Calculated formula	C16 H15 Br N2 O2
SMILES	Brc1cccc(O)c1/C=N/c1ccc(cc1)C(=N\OC)\C
Title of publication	Crystal structure of (E)-1-(4-(((E)-2-bromo-6-hydroxybenzylidene)amino)phenyl)ethan-1-one O-methyl oxime, C16H15BrN2O2
Authors of publication	Ma, Jin-Xia; Wei, Ping; Li, Qing-Lin; Fu, Tao; Zhao, Ji-Xing; Zhao, Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	19 - 20
a	10.9311 ± 0.0008 Å
b	3.9554 ± 0.0003 Å
c	16.5215 ± 0.0012 Å
α	90°
β	92.743 ± 0.002°
γ	90°
Cell volume	713.52 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1
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
274301 (current)	2022-04-04	cif/ Adding structures of 8105001 via cif-deposit CGI script.	8105001.cif