Crystallography Open Database

Information card for entry 8107075

Preview

Coordinates	8107075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Br Mn N2 O4
Calculated formula	C22 H28 Br Mn N2 O4
SMILES	[Br-].[Mn]123(Oc4ccccc4C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2ccccc2O1)([OH]C)[OH]C.[Br-].[Mn]123(Oc4ccccc4C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2ccccc2O1)([OH]C)[OH]C
Title of publication	Crystal structure of (2,2′(cyclohexane-1,2-diylbis(nitrilo(E)methylylidene))diphenolato-κ4 O,O′,N,N′)dimethanolmanganese(III) bromide, C22H28BrMnN2O4
Authors of publication	Li, Shengli; Li, Zhenhua; Kong, Lingqian; Ju, Xiuping
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	995 - 997
a	8.0695 ± 0.0003 Å
b	14.5673 ± 0.0005 Å
c	19.1743 ± 0.0006 Å
α	90°
β	99.692 ± 0.003°
γ	90°
Cell volume	2221.78 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0601
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
282519 (current)	2023-04-07	cif/ Adding structures of 8107075 via cif-deposit CGI script.	8107075.cif