Crystallography Open Database

Information card for entry 4311776

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Structure parameters

Formula	C38 H54.5 N3.5 O4 Ti
Calculated formula	C38 H54.5 N3.5 O4 Ti
SMILES	[Ti]12(OC(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)(OC(C)=CC(=[N]2c1c(cccc1C(C)C)C(C)C)C)(OCC)N=C=O.N#CC
Title of publication	Terminal Titanium-Ligand Multiple Bonds. Cleavages of CO and CS Double Bonds with Ti Imido Complexes
Authors of publication	Shih-Hsien Hsu; Jr-Chiuan Chang; Chun-Liang Lai; Ching-Han Hu; Hon Man Lee; Gene-Hsiang Lee; Shie-Ming Peng; Jui-Hsien Huang
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6786 - 6792
a	13.2331 ± 0.0002 Å
b	14.9156 ± 0.0002 Å
c	18.9913 ± 0.0003 Å
α	88.9675 ± 0.0007°
β	80.9697 ± 0.0007°
γ	86.5625 ± 0.0007°
Cell volume	3695.23 ± 0.1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1692
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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