Crystallography Open Database

Information card for entry 4508508

Preview

Coordinates	4508508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 F O2
Calculated formula	C23 H23 F O2
SMILES	Oc1c(cc(C(c2cc(c(O)c(c2)C)C)c2c(cccc2)F)cc1C)C
Title of publication	Polymorphs, Solvates, Polymorphs of Solvate and Cs±-π Interactions of Fluorine-Substitutedbis-Phenols
Authors of publication	Nath, Bhaskar; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	5146
a	16.2856 ± 0.0006 Å
b	8.4173 ± 0.0004 Å
c	14.5989 ± 0.0006 Å
α	90°
β	110.232 ± 0.002°
γ	90°
Cell volume	1877.75 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0718
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	0.906
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
179621 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/85.	4508508.cif
91510	2013-12-13	cif/ Adding structures of 4508508 via cif-deposit CGI script.	4508508.cif