Crystallography Open Database

Information card for entry 8104906

Preview

Coordinates	8104906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 B Cl Cu N8
Calculated formula	C20 H30 B Cl Cu N8
SMILES	[Cu]12(Cl)([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)[n]1[nH]c(cc1C)C
Title of publication	Crystal structure and spectroscopic properties of chlorido{hydridotris[3-,5-dimethylpyrazol-1-yl-κN 3]borato}(3-,5-dimethylpyrazol-1-yl-κN)copper(II), C20H30BClCuN8
Authors of publication	Fujisawa, Kiyoshi; Tiekink, Edward R. T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	147 - 150
a	17.1345 ± 0.0007 Å
b	7.8207 ± 0.0002 Å
c	19.0213 ± 0.0008 Å
α	90°
β	108.268 ± 0.001°
γ	90°
Cell volume	2420.46 ± 0.16 Å³
Cell temperature	184 ± 2 K
Ambient diffraction temperature	184 ± 2 K
Number of distinct elements	6
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	0.0345
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274060 (current)	2022-03-29	cif/ Adding structures of 8104906 via cif-deposit CGI script.	8104906.cif