Crystallography Open Database

Information card for entry 4349776

Preview

Coordinates	4349776.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5
Chemical name	Co-pybox-DiMe-pTol
Formula	C46 H53 Cl2 Co N7 O12
Calculated formula	C46 H53 Cl2 Co N7 O12
SMILES	[Co]1234([N]5C(C)(C)COC=5c5[n]1c(cc(c5)c1ccc(cc1)C)C1OCC([N]2=1)(C)C)[N]1=C(OCC1(C)C)c1[n]3c(C2OCC([N]4=2)(C)C)cc(c1)c1ccc(cc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
Title of publication	Probing the influence of molecular symmetry on the magnetic anisotropy of octahedral cobalt(ii) complexes
Authors of publication	Ding, Zhong-Yu; Meng, Yin-Shan; Xiao, Yi; Zhang, Yi-Quan; Zhu, Yuan-Yuan; Gao, Song
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	11
Pages of publication	1909
a	16.0297 ± 0.0006 Å
b	16.823 ± 0.0006 Å
c	19.7681 ± 0.0008 Å
α	90°
β	109.738 ± 0.001°
γ	90°
Cell volume	5017.6 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.092
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
235821 (current)	2019-11-24	cif/ Adding structures of 4349774, 4349775, 4349776, 4349777, 4349778, 4349779 via cif-deposit CGI script.	4349776.cif