Crystallography Open Database

Information card for entry 4126291

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Structure parameters

Formula	C22 H40 B2 Cl3 N O Si2
Calculated formula	C22 H40 B2 Cl3 N O Si2
SMILES	B1(C(CC(=[B](Cl)(Cl)Cl)N1c1c(C(C)C)cccc1C(C)C)([Si](C)(C)C)[Si](C)(C)C)OC
Title of publication	Alkene-Carbene Isomerization induced by Borane: Access to an Asymmetrical Diborene.
Authors of publication	Lu, Wei; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.197 ± 0.0005 Å
b	16.4382 ± 0.0007 Å
c	17.6122 ± 0.0008 Å
α	90°
β	100.323 ± 0.003°
γ	90°
Cell volume	2904.4 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0969
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126291.cif
198958	2017-07-25	cif/ Adding structures of 4126291 via cif-deposit CGI script.	4126291.cif