Crystallography Open Database

Information card for entry 4519423

4519422 << 4519423 >> 4519424

Preview

Coordinates	4519423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 O
Calculated formula	C20 H18 O
SMILES	O=C1C(=C\c2ccccc2)\CCC/C1=C\c1ccccc1
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	9.4669 ± 0.0003 Å
b	18.2488 ± 0.0007 Å
c	9.3371 ± 0.0003 Å
α	90°
β	115.269 ± 0.001°
γ	90°
Cell volume	1458.72 ± 0.09 Å³
Cell temperature	170.15 K
Ambient diffraction temperature	170.15 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	0.0483
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
274274 (current)	2022-04-03	cif/ Adding structures of 4519423 via cif-deposit CGI script.	4519423.cif