Crystallography Open Database

Information card for entry 8104903

Preview

Coordinates	8104903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 B Cl Cu N6
Calculated formula	C30 H28 B Cl Cu N6
SMILES	[Cu]12(Cl)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1
Title of publication	Crystal structure of chlorido{hydridotris[3-phenyl-5-methylpyrazol-1-yl-κN 3]borato}copper(II), C30H28BClCuN6
Authors of publication	Fujisawa, Kiyoshi; Shimizu, Masaya; 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	135 - 138
a	11.549 ± 0.003 Å
b	12.321 ± 0.003 Å
c	12.348 ± 0.004 Å
α	111.785 ± 0.001°
β	116.664 ± 0.003°
γ	97.513 ± 0.001°
Cell volume	1361.3 ± 0.7 Å³
Cell temperature	197 ± 2 K
Ambient diffraction temperature	197 ± 2 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	0.0588
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274042 (current)	2022-03-28	cif/ Adding structures of 8104903 via cif-deposit CGI script.	8104903.cif