Crystallography Open Database

Information card for entry 4135599

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Structure parameters

Formula	C27 H26 Si
Calculated formula	C27 H26 Si
SMILES	[Si]1(C(C)(C)C)(c2c(C3=C(c4ccccc14)C(=C)C3)cccc2)c1ccccc1
Title of publication	Palladium-Catalyzed Synthesis of Dibenzosilepin Derivatives via 1,<i>n</i>-Palladium Migration Coupled with <i>anti</i>-Carbopalladation of Alkyne.
Authors of publication	Tsuda, Tomohiro; Choi, Seung-Min; Shintani, Ryo
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	3
Pages of publication	1641 - 1650
a	10.5521 ± 0.0008 Å
b	24.7884 ± 0.0016 Å
c	16.8422 ± 0.0013 Å
α	90°
β	107.729 ± 0.0015°
γ	90°
Cell volume	4196.2 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 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.	4135599.cif
261470	2021-02-04	cif/ Adding structures of 4135599 via cif-deposit CGI script.	4135599.cif