Crystallography Open Database

Information card for entry 4027059

Preview

Structure parameters

Formula	C16 H25 Br S2 Si3
Calculated formula	C16 H25 Br S2 Si3
SMILES	[Si](C)(C)(C)c1c2[Si](C)(C)c3c(c2c(Br)s1)cc([Si](C)(C)C)s3
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	13.753 ± 0.007 Å
b	14.627 ± 0.007 Å
c	14.647 ± 0.012 Å
α	98.458 ± 0.011°
β	110.078 ± 0.011°
γ	117.942 ± 0.007°
Cell volume	2270 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.2138
Weighted residual factors for all reflections included in the refinement	0.2325
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	4027059.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.	4027059.cif
81127	2013-04-14	cif/ Adding structures of 4027059 via cif-deposit CGI script.	4027059.cif