Crystallography Open Database

Information card for entry 8107093

Preview

Coordinates	8107093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Br2 N2 O2
Calculated formula	C17 H16 Br2 N2 O2
SMILES	Brc1c(O)c(cc(Br)c1)/C=N/c1ccc(cc1)/C(=N/OCC)C
Title of publication	Crystal structure of (E)-1-(4-(((E)-3,5-dibromo-2-hydroxybenzylidene)amino)phenyl)ethan-1-one O-methyl oxime, C17H16Br2N2O2
Authors of publication	Zhao, Li; Zhao, Ji-Xing; An, Qin-Qin; Wang, Fei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1053 - 1054
a	9.2648 ± 0.0014 Å
b	13.3034 ± 0.0016 Å
c	14.51 ± 0.002 Å
α	90°
β	105.261 ± 0.015°
γ	90°
Cell volume	1725.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0788
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.605
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282739 (current)	2023-04-19	cif/ Adding structures of 8107093 via cif-deposit CGI script.	8107093.cif