Crystallography Open Database

Information card for entry 4508512

Preview

Coordinates	4508512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 F O3 S
Calculated formula	C25 H29 F O3 S
SMILES	c1(c(cc(cc1C)C)C(c1c(c(cc(c1)C)C)O)c1c(cccc1)F)O.S(=O)(C)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	8.385 ± 0.0002 Å
b	29.3923 ± 0.0008 Å
c	19.4179 ± 0.0006 Å
α	90°
β	93.876 ± 0.002°
γ	90°
Cell volume	4774.7 ± 0.2 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	0.1326
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	4508512.cif
91518	2013-12-13	cif/ Adding structures of 4508512 via cif-deposit CGI script.	4508512.cif