Crystallography Open Database

Information card for entry 4508679

Preview

Coordinates	4508679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 F2 N O3
Calculated formula	C20 H12 F2 N O3
Title of publication	Solvatomorphism in 3-Fluorobenzoylaminophenyl 3-Fluorobenzoate: A Subtle Interplay of Strong Hydrogen Bonds and Weak Intermolecular Interactions Involving Disordered Fluorine
Authors of publication	Chopra, Deepak; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	6
Pages of publication	1267
a	9.207 ± 0.006 Å
b	9.775 ± 0.006 Å
c	10.656 ± 0.006 Å
α	106.63 ± 0.01°
β	95.219 ± 0.011°
γ	113.286 ± 0.01°
Cell volume	821 ± 0.9 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179622 (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 4/50/86.	4508679.cif
96847	2014-01-29	cif/ Adding structures of 4508679 via cif-deposit CGI script.	4508679.cif