Crystallography Open Database

Information card for entry 4505374

Preview

Coordinates	4505374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 F3 N3 O3
Calculated formula	C18 H18 F3 N3 O3
Title of publication	Pleconaril Polymorphs: Crystal Structures of Form I and Form III, Evidence of the Enantiotropy, and Assessment of the Structural Purity
Authors of publication	Coste, Servane; Schneider, Jean-Marie; Petit, Marie-Noëlle; Coquerel, Gérard
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	6
Pages of publication	1237
a	4.8343 ± 0.0009 Å
b	11.984 ± 0.002 Å
c	16.206 ± 0.003 Å
α	89.447 ± 0.003°
β	88.427 ± 0.003°
γ	81.715 ± 0.003°
Cell volume	928.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0771
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1783
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179588 (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 4/50/53.	4505374.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505374.cif
51405	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505371, 4505372, 4505373, 4505374 via cif-deposit CGI script.	4505374.cif