Crystallography Open Database

Information card for entry 1546941

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Structure parameters

Formula	C27 H26 B F4 N O Si
Calculated formula	C27 H26 B F4 N O Si
SMILES	[Si](c1c([n+]2c3ccccc3ccc2c2ccccc12)c1ccc(OC)cc1)(C)(C)C.[B](F)(F)(F)[F-]
Title of publication	Photosensitizer-free visible light-mediated gold-catalysed cis-difunctionalization of silyl-substituted alkynes
Authors of publication	Wong, Man Kin; Deng, Jie-Ren; Chan, Wing-Cheung; Lai, Nathanael Chun-Him; Yang, Bin; Tsang, Chui-Shan; Ko, Ben, Chi-Bun; Chan, Sharon Lai-Fung
Journal of publication	Chem. Sci.
Year of publication	2017
a	9.6894 ± 0.0007 Å
b	14.7175 ± 0.0011 Å
c	17.3626 ± 0.0013 Å
α	90°
β	92.186 ± 0.002°
γ	90°
Cell volume	2474.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1167
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546941.cif
200156	2017-09-05	cif/ Adding structures of 1546941 via cif-deposit CGI script.	1546941.cif