Crystallography Open Database

Information card for entry 4071348

Preview

Coordinates	4071348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H54 Cl2 N5 Ti
Calculated formula	C44 H54 Cl2 N5 Ti
SMILES	C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ti](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(N(C)C)(Cl)Cl
Title of publication	Routes to New N-Heterocyclic Carbene Titanium(IV) Imido Complexes
Authors of publication	Lorber, Christian; Vendier, Laure
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	12
Pages of publication	2774
a	15.1103 ± 0.0005 Å
b	11.5282 ± 0.0004 Å
c	24.8172 ± 0.0009 Å
α	90°
β	93.401 ± 0.003°
γ	90°
Cell volume	4315.4 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1054
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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