Crystallography Open Database

Information card for entry 4519422

4519421 << 4519422 >> 4519423

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Coordinates	4519422.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2E,6E)-2,6-bis[4-(methylthio)benzylidene]cyclohexanone
Formula	C22 H22 O S2
Calculated formula	C22 H22 O S2
SMILES	S(c1ccc(/C=C\2C(=O)C(=C\c3ccc(SC)cc3)\CCC2)cc1)C
Title of publication	Structure–Property Relationships of Dibenzylidenecyclohexanones
Authors of publication	Fomina, Marina V.; Vatsadze, Sergey Z.; Freidzon, Alexandra Ya.; Kuz’mina, Lyudmila G.; Moiseeva, Anna A.; Starostin, Roman O.; Nuriev, Vyacheslav N.; Gromov, Sergey P.
Journal of publication	ACS Omega
Year of publication	2022
Journal volume	7
Journal issue	12
Pages of publication	10087 - 10099
a	9.2176 ± 0.0011 Å
b	22.382 ± 0.003 Å
c	18.333 ± 0.002 Å
α	90°
β	103.619 ± 0.002°
γ	90°
Cell volume	3675.9 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1898
Residual factor for significantly intense reflections	0.1075
Weighted residual factors for significantly intense reflections	0.296
Weighted residual factors for all reflections included in the refinement	0.324
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
274273 (current)	2022-04-03	cif/ Adding structures of 4519422 via cif-deposit CGI script.	4519422.cif