Crystallography Open Database

Information card for entry 8106706

Preview

Coordinates	8106706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H48 Br4 Co2 N6 O9
Calculated formula	C43 H48 Br4 Co2 N6 O9
SMILES	Brc1c2O[Co]345[O]([Co]678Oc9c(Br)cc(Br)cc9C=[N]7OCCO[N]8=Cc7ccc(N(CC)CC)cc7[O]36)c3c(C=[N]4OCCO[N]5=Cc2cc(Br)c1)ccc(N(CC)CC)c3.O=C(C)C
Title of publication	Crystal structure of bis{μ2-2,4-dichloro-6-(8-(4-(diethylamino)-2-oxidophenyl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl)phenolato-κ5 O:O,N,N′,O′}dicobalt(II) acetone solvate, C43H48Br4Co2N6O9
Authors of publication	Zheng, Shan-Shan; Hao, Jing; Lan, Peng-Fei; Dong, Xiu-Yan; Dong, Wen-Kui
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	873 - 875
a	11.9298 ± 0.0007 Å
b	12.885 ± 0.0009 Å
c	17.5241 ± 0.0011 Å
α	84.854 ± 0.006°
β	85.181 ± 0.005°
γ	65.796 ± 0.006°
Cell volume	2443.7 ± 0.3 Å³
Cell temperature	293.51 ± 0.1 K
Ambient diffraction temperature	293.51 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
280806 (current)	2023-02-07	cif/ Adding structures of 8106706 via cif-deposit CGI script.	8106706.cif