Crystallography Open Database

Information card for entry 4334922

Preview

Coordinates	4334922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H63 Cl2 N7 Ti3 Y
Calculated formula	C45 H63 Cl2 N7 Ti3 Y
Title of publication	Redox-Active Behavior of the [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] Metalloligand
Authors of publication	Jorge Caballo; Jorge J. Carbó; Miguel Mena; Adrián Pérez-Redondo; Josep-M. Poblet; Carlos Yélamos
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6103 - 6109
a	17.574 ± 0.01 Å
b	12.113 ± 0.005 Å
c	22.576 ± 0.015 Å
α	90°
β	94.58 ± 0.03°
γ	90°
Cell volume	4790 ± 5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
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
179452 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/49.	4334922.cif
100808	2014-02-07	cif/ Adding structures of 4334922 via cif-deposit CGI script.	4334922.cif