Crystallography Open Database

Information card for entry 1518562

Preview

Coordinates	1518562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H23 F3 N2 O2
Calculated formula	C30 H23 F3 N2 O2
SMILES	FC(F)(F)c1ccc(c2nc(c(n2c2ccc(C)cc2)c2c(OC)cccc2)c2ccccc2O)cc1
Title of publication	Optical Behavior of Substituted 4-(2'-Hydroxyphenyl)imidazoles.
Authors of publication	Jeżewski, Artur; Hammann, Tommy; Cywiński, Piotr J; Gryko, Daniel T.
Journal of publication	The journal of physical chemistry. B
Year of publication	2015
Journal volume	119
Journal issue	6
Pages of publication	2507 - 2514
a	12.476 ± 0.002 Å
b	8.8085 ± 0.0015 Å
c	23.896 ± 0.004 Å
α	90°
β	103.508 ± 0.006°
γ	90°
Cell volume	2553.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.2977
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.928
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518562.cif
132956	2015-03-04	cif/ Updating files of 1518562, 1518563 Original log message: Adding full bibliography for 1518562--1518563.cif.	1518562.cif
129924	2015-01-17	cif/ Adding structures of 1518562 via cif-deposit CGI script.	1518562.cif