Crystallography Open Database

Information card for entry 4517994

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Structure parameters

Formula	C27 H34 Si2
Calculated formula	C27 H34 Si2
SMILES	[Si](/C(=C(c1ccccc1C)\c1c([Si](C)(C)C)cccc1)c1ccccc1)(C)(C)C
Title of publication	Palladium-Catalyzed Intermolecular Trans-Selective Carbofunctionalization of Internal Alkynes to Highly Functionalized Alkenes
Authors of publication	Lv, Weiwei; Liu, Shihan; Chen, Yanhui; Wen, Si; Lan, Yu; Cheng, Guolin
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	10516
a	14.963 ± 0.003 Å
b	12.0779 ± 0.0015 Å
c	28.792 ± 0.005 Å
α	90°
β	105.06°
γ	90°
Cell volume	5024.6 ± 1.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1276
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517994.cif
255827	2020-09-04	cif/ Adding structures of 4517994 via cif-deposit CGI script.	4517994.cif