Crystallography Open Database

Information card for entry 8107301

Preview

Coordinates	8107301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Br2 Cu N2 O2
Calculated formula	C20 H12 Br2 Cu N2 O2
SMILES	Brc1cc2O[Cu]34Oc5c(C=[N]4c4c([N]3=Cc2cc1)cccc4)ccc(Br)c5
Title of publication	[2,2′-{Ethane-1,2-diylbis[(azanylylidene)methanylylidene]}bis(3-bromo-2-hydroxyphenyl)]iron(III) nitrate, C20H12Br2CuN2O2
Authors of publication	Yang, Jiao; Xu, Jiajun; Liao, Nichan; Wu, Qiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	6
Pages of publication	1091 - 1092
a	7.7117 ± 0.0002 Å
b	18.7735 ± 0.0004 Å
c	24.8518 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3597.93 ± 0.13 Å³
Cell temperature	212.99 ± 0.1 K
Ambient diffraction temperature	212.99 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
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
284349 (current)	2023-06-05	cif/ Adding structures of 8107301 via cif-deposit CGI script.	8107301.cif