Crystallography Open Database

Information card for entry 4334923

Preview

Coordinates	4334923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H114 Cl3 K N4 O6 Ti3 Y
Calculated formula	C42 H72 Cl3 K N4 O6 Ti3 Y
SMILES	N12[Ti]3456789([c]%10([c]3([c]4([c]5([c]6%10C)C)C)C)C)[NH]3[Y]4([Cl]5)([Cl]6)([Cl][K]56%10%11%12%13%14[O]%15CC[O]%10CC[O]%11CC[O]%12CC[O]%13CC[O]%14CC%15)[NH]7[Ti]567%10%1118([c]1([c]5([c]6([c]7([c]%101C)C)C)C)C)[NH]4[Ti]1456293%11[c]2([c]1([c]4([c]5([c]62C)C)C)C)C
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	16.527 ± 0.004 Å
b	16.527 ± 0.003 Å
c	18.067 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	4273.7 ± 1.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.1167
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.2225
Weighted residual factors for all reflections included in the refinement	0.2386
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4334923.cif
100809	2014-02-07	cif/ Adding structures of 4334923 via cif-deposit CGI script.	4334923.cif