Crystallography Open Database

Information card for entry 4508228

Preview

Coordinates	4508228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 Cu F6 N2 O2 Ti
Calculated formula	C10 H12 Cu F6 N2 O2 Ti
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	7.7147 ± 0.0007 Å
b	14.2718 ± 0.0014 Å
c	12.3156 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1356 ± 0.2 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	0.0299
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	4508228.cif
88955	2013-10-09	cif/ Adding structures of 4508228 via cif-deposit CGI script.	4508228.cif