Crystallography Open Database

Information card for entry 8104912

Preview

Coordinates	8104912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H52 B N6 Tl
Calculated formula	C30 H52 B N6 Tl
SMILES	[Tl]12[n]3n(c(cc3C(C)(C)C)C(C)C)[BH](n3[n]1c(C(C)(C)C)cc3C(C)C)n1[n]2c(C(C)(C)C)cc1C(C)C
Title of publication	Crystal structure of {hydridotris[3-(t-butyl)-5-isopropylpyrazol-1-yl-κN 3]borato}thallium(I), C30H52BN6Tl
Authors of publication	Fujisawa, Kiyoshi; Shimizu, Daichi; 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	169 - 172
a	9.611 ± 0.003 Å
b	17.586 ± 0.005 Å
c	19.71 ± 0.006 Å
α	90°
β	98.374 ± 0.007°
γ	90°
Cell volume	3295.8 ± 1.7 Å³
Cell temperature	182 ± 2 K
Ambient diffraction temperature	182 ± 2 K
Number of distinct elements	5
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	0.022
Residual factor for significantly intense reflections	0.0152
Weighted residual factors for significantly intense reflections	0.0367
Weighted residual factors for all reflections included in the refinement	0.0381
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
274066 (current)	2022-03-29	cif/ Adding structures of 8104912 via cif-deposit CGI script.	8104912.cif