Crystallography Open Database

Information card for entry 4127251

Preview

Coordinates	4127251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H45 B12 Br F20 N2 Si
Calculated formula	C45 H45 B12 Br F20 N2 Si
SMILES	[Si]([H][BH]([C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)=C1N(C(=C(N1C)C)C)C)(CC)(CC)CC.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)Br
Title of publication	Structural Characterization of a Boron(III) η<sup>2</sup>-σ-Silane-Complex.
Authors of publication	Liu, Yizhen; Su, Bo; Dong, Weishi; Li, Zhen Hua; Wang, Huadong
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8358 - 8363
a	11.1361 ± 0.0003 Å
b	19.7611 ± 0.0005 Å
c	23.9982 ± 0.0006 Å
α	90°
β	93.821 ± 0.001°
γ	90°
Cell volume	5269.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.1215
Residual factor for significantly intense reflections	0.0954
Weighted residual factors for significantly intense reflections	0.2789
Weighted residual factors for all reflections included in the refinement	0.305
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223195 (current)	2019-11-04	cif/ Updating files of 4127250, 4127251, 4127252 Original log message: Adding full bibliography for 4127250--4127252.cif.	4127251.cif
215098	2019-05-13	cif/ Adding structures of 4127251 via cif-deposit CGI script.	4127251.cif