Crystallography Open Database

Information card for entry 4117896

Preview

Coordinates	4117896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 Cl2 Si2
Calculated formula	C40 H42 Cl2 Si2
SMILES	ClCCCl.[Si@@]1(c2ccccc2)(C(C)(C)C)c2cc3c([Si@](c4ccccc34)(c3ccccc3)C(C)(C)C)cc2c2ccccc12
Title of publication	Palladium-Catalyzed Asymmetric Synthesis of Silicon-Stereogenic Dibenzosiloles via Enantioselective C-H Bond Functionalization
Authors of publication	Shintani, Ryo; Otomo, Haruka; Ota, Kensuke; Hayashi, Tamio
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Journal issue	17
Pages of publication	7305 - 7308
a	9.38743 ± 0.00017 Å
b	16.3753 ± 0.0003 Å
c	11.4505 ± 0.0002 Å
α	90°
β	100.116 ± 0.001°
γ	90°
Cell volume	1732.83 ± 0.05 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219259 (current)	2019-10-10	cif/4/ Updated bibliographic information in entries 4117895-4117896, 4121808.	4117896.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4117896.cif
75022	2013-03-05	cif/ Adding structures of 4117896 via cif-deposit CGI script.	4117896.cif