Crystallography Open Database

Information card for entry 8105507

Preview

Coordinates	8105507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 B Cu N6 O
Calculated formula	C31 H28 B Cu N6 O
SMILES	[Cu]12([n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)C#[O]
Title of publication	Crystal structure of carbonyl{hydridotris[3-phenyl-5-methylpyrazol-1-yl]borato-κ3 N,N′N′′}copper(I), C31H28BCuN6O
Authors of publication	Fujisawa, Kiyoshi; Yabe, Makoto; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	6
Pages of publication	1507 - 1509
a	11.506 ± 0.003 Å
b	16.122 ± 0.003 Å
c	15.805 ± 0.003 Å
α	90°
β	99.433 ± 0.003°
γ	90°
Cell volume	2892.2 ± 1.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0686
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
276238 (current)	2022-06-24	cif/ Adding structures of 8105507 via cif-deposit CGI script.	8105507.cif