Crystallography Open Database

Information card for entry 7214454

Preview

Coordinates	7214454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 O S
Calculated formula	C15 H12 O S
SMILES	S=C(/C=C(O)/c1ccccc1)c1ccccc1
Title of publication	Arresting consecutive steps of a photochromic reaction: studies of β-thioxoketones combining laser photolysis with NMR detection.
Authors of publication	Pietrzak, Mariusz; Dobkowski, Jacek; Gorski, Alexandr; Gawinkowski, Sylwester; Kijak, Michał; Luboradzki, Roman; Hansen, Poul Erik; Waluk, Jacek
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	9128 - 9137
a	12.4853 ± 0.0003 Å
b	7.2462 ± 0.0002 Å
c	13.1368 ± 0.0003 Å
α	90°
β	98.118 ± 0.002°
γ	90°
Cell volume	1176.59 ± 0.05 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0354
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180475 (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 7/21/44.	7214454.cif
109648	2014-04-17	cif/ Adding structures of 7214454 via cif-deposit CGI script.	7214454.cif