Crystallography Open Database

Information card for entry 4519420

4519419 << 4519420 >> 4519421

Preview

Coordinates	4519420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O3
Calculated formula	C22 H22 O3
SMILES	O=C1/C(=C/c2ccc(OC)cc2)CCC/C1=C\c1ccc(OC)cc1
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	8.8899 ± 0.0003 Å
b	9.4022 ± 0.0003 Å
c	20.6943 ± 0.0007 Å
α	90°
β	100.172 ± 0.001°
γ	90°
Cell volume	1702.54 ± 0.1 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	3
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	0.0513
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
274271 (current)	2022-04-03	cif/ Adding structures of 4519420 via cif-deposit CGI script.	4519420.cif