Crystallography Open Database

Information card for entry 4334921

Preview

Coordinates	4334921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H90 Cl3 K N6 O6 Ti3 Y
Calculated formula	C54 H90 Cl3 K N6 O6 Ti3 Y
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ti]162345N2[Ti]34578([c]9([c]3([c]4([c]5([c]79C)C)C)C)C)[NH]1[Y]1(Cl)(Cl)(Cl)[NH]6[Ti]34562([c]2([c]4([c]5([c]6([c]32C)C)C)C)C)[NH]81)C)C)C)C.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.c1ccccc1
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	11.0462 ± 0.0014 Å
b	11.8566 ± 0.0018 Å
c	25.28 ± 0.008 Å
α	82.44 ± 0.02°
β	77.73 ± 0.02°
γ	89.48 ± 0.013°
Cell volume	3206.6 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1722
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1729
Weighted residual factors for all reflections included in the refinement	0.2133
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	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.	4334921.cif
100807	2014-02-07	cif/ Adding structures of 4334921 via cif-deposit CGI script.	4334921.cif