Crystallography Open Database

Information card for entry 4508229

Preview

Coordinates	4508229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 Cu F5 N2 O3 V
Calculated formula	C10 H12 Cu F5 N2 O3 V
Title of publication	Alignment of Acentric Units in Infinite Chains: A “Lock and Key” Model
Authors of publication	Gautier, Romain; Poeppelmeier, Kenneth R.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	4084
a	7.702 ± 0.0003 Å
b	14.275 ± 0.0006 Å
c	12.2064 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1342.05 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0192
Residual factor for significantly intense reflections	0.0178
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0532
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179618 (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 4/50/82.	4508229.cif
88957	2013-10-09	cif/ Adding structures of 4508229 via cif-deposit CGI script.	4508229.cif