Crystallography Open Database

Information card for entry 4031715

Preview

Coordinates	4031715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 S7 Si2
Calculated formula	C22 H22 S7 Si2
SMILES	s1c2scc(Sc3c4c5cc(sc5sc4sc3)[Si](C)(C)C)c2c2c1sc([Si](C)(C)C)c2
Title of publication	Silicon Spiro Double Helicene-like Compounds Based on Dithieno[2,3-b:3',2'-d]thiophene: Syntheses and Crystal Structures.
Authors of publication	Li, Chunli; Wu, Longlong; Xu, Wan; Song, Jinsheng; Shi, Jianwu; Yu, Panpan; Kan, Yuhe; Wang, Hua
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	11156 - 11161
a	12.846 ± 0.005 Å
b	10.521 ± 0.004 Å
c	20.355 ± 0.007 Å
α	90°
β	103.438 ± 0.006°
γ	90°
Cell volume	2675.7 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0516
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.822
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4031715.cif
170814	2015-12-06	cif/ Updating files of 4031713, 4031714, 4031715 Original log message: Adding full bibliography for 4031713--4031715.cif.	4031715.cif
169689	2015-10-23	cif/ Adding structures of 4031715 via cif-deposit CGI script.	4031715.cif