Crystallography Open Database

Information card for entry 4030755

Preview

Coordinates	4030755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 O4 S
Calculated formula	C34 H30 O4 S
SMILES	S1C(=C(c2ccc(OC)cc2)c2ccc(OC)cc2)C=CC1=C(c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Preparation, Structure, and Redox Behavior of Bis(diarylmethylene)dihydrothiophene and Its π-Extended Analogues.
Authors of publication	Takeda, Takashi; Akutagawa, Tomoyuki
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	4
Pages of publication	2455 - 2461
a	10.0009 ± 0.0003 Å
b	11.547 ± 0.0003 Å
c	13.2679 ± 0.0004 Å
α	89.9142 ± 0.0016°
β	70.0107 ± 0.0013°
γ	72.5011 ± 0.0013°
Cell volume	1364.45 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	0.92
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178486 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030755.cif
132717	2015-03-04	cif/ Adding structures of 4030755 via cif-deposit CGI script.	4030755.cif