Crystallography Open Database

Information card for entry 4508509

Preview

Coordinates	4508509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 F N O3
Calculated formula	C26 H30 F N O3
SMILES	c1(c(c(cc(c1)C(c1ccccc1F)c1cc(c(c(c1)C)O)C)C)O)C.O=CN(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	12.006 ± 0.002 Å
b	23.51 ± 0.004 Å
c	8.2207 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2320.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.2205
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	4508509.cif
91512	2013-12-13	cif/ Adding structures of 4508509 via cif-deposit CGI script.	4508509.cif