Crystallography Open Database

Information card for entry 4135261

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Structure parameters

Formula	C23 H42 B N3 Si2
Calculated formula	C23 H42 B N3 Si2
SMILES	[Si](c1c([B](=N[Si](C)(C)C)=C2N(C(C)C)C(C)=C(N2C(C)C)C)cccc1)(C)(C)C
Title of publication	Solution-Phase Synthesis of a Base-Free Benzoborirene and a Three-Dimensional Inorganic Analogue.
Authors of publication	Zhang, Hui; Wang, Junyi; Yang, Weiguang; Xiang, Libo; Sun, Weicheng; Ming, Wenbo; Li, Yinxin; Lin, Zhenyang; Ye, Qing
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	9.632 ± 0.0005 Å
b	10.2599 ± 0.0006 Å
c	13.7887 ± 0.0007 Å
α	91.44 ± 0.002°
β	98.925 ± 0.002°
γ	99.721 ± 0.002°
Cell volume	1324.97 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135261.cif
256895	2020-10-02	cif/ Adding structures of 4135260, 4135261, 4135262, 4135263 via cif-deposit CGI script.	4135261.cif