Crystallography Open Database

Information card for entry 4519419

4519418 << 4519419 >> 4519420

Preview

Coordinates	4519419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 O5
Calculated formula	C24 H26 O5
SMILES	O=C1/C(=C/c2cc(OC)c(OC)cc2)CCCC\1=C/c1ccc(OC)c(OC)c1
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	8.6522 ± 0.0008 Å
b	32.232 ± 0.003 Å
c	14.3606 ± 0.0013 Å
α	90°
β	97.169 ± 0.002°
γ	90°
Cell volume	3973.5 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
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	0.1212
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
274270 (current)	2022-04-03	cif/ Adding structures of 4519419 via cif-deposit CGI script.	4519419.cif