Crystallography Open Database

Information card for entry 1503373

Preview

Coordinates	1503373.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compd-5
Formula	C24 H22 O3.5 S6 Si2
Calculated formula	C24 H22 O3.5 S6 Si2
SMILES	s1c([Si](C)(C)C)cc2c1sc1sc(c(c21)c1c(sc2sc3sc([Si](C)(C)C)cc3c12)C=O)C=O.O.O
Title of publication	Syntheses and crystal structures of benzohexathia[7]helicene and naphthalene cored double helicene.
Authors of publication	Wang, Zhihua; Shi, Jianwu; Wang, Jiange; Li, Chunli; Tian, Xinyong; Cheng, Yanxiang; Wang, Hua
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	456 - 459
a	37.99 ± 0.03 Å
b	17.583 ± 0.013 Å
c	10.968 ± 0.008 Å
α	90°
β	102.348 ± 0.018°
γ	90°
Cell volume	7157 ± 9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1538
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1978
Weighted residual factors for all reflections included in the refinement	0.2227
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503373.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503373.cif
37247	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503373 via cif-deposit CGI script.	1503373.cif