Crystallography Open Database

Information card for entry 7217278

Preview

Coordinates	7217278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 O2 S
Calculated formula	C23 H24 O2 S
SMILES	c1ccccc1c1c2c(c(c3ccccc3)s1)CC(C2)(COC)COC
Title of publication	Phenyl-capped cyclopenta[c]chalcogenophenes: synthesis, crystal structures, electrochemistry and theoretical insights
Authors of publication	Zade, Sanjio S.; Bedi, Anjan; Debnath, Sashi; Chandak, Hemant S.
Journal of publication	RSC Advances
Year of publication	2014
a	40.4991 ± 0.0018 Å
b	5.9278 ± 0.0001 Å
c	16.1917 ± 0.0006 Å
α	90°
β	106.414 ± 0.006°
γ	90°
Cell volume	3728.7 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.0381
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
180503 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/72.	7217278.cif
120992	2014-07-31	cif/ Adding structures of 7217278, 7217279 via cif-deposit CGI script.	7217278.cif