Crystallography Open Database

Information card for entry 4027060

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Structure parameters

Formula	C13 H16 Br2 S2 Si2
Calculated formula	C13 H16 Br2 S2 Si2
SMILES	Brc1sc([Si](C)(C)C)c2[Si](c3sc(Br)cc3c12)(C)C
Title of publication	Synthesis of Dithieno[2,3-b:4',3'-d]siloles and Their Selective Bromination
Authors of publication	Jincan Zhao; Dongfang Qiu; Jianwu Shi; Hua Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2929 - 2934
a	9.575 ± 0.003 Å
b	19.537 ± 0.005 Å
c	10.714 ± 0.003 Å
α	90°
β	109.511 ± 0.003°
γ	90°
Cell volume	1889.1 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027060.cif
178449	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027060.cif
81128	2013-04-14	cif/ Adding structures of 4027060 via cif-deposit CGI script.	4027060.cif