Crystallography Open Database

Information card for entry 4311775

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Structure parameters

Formula	C34 H48 N2 O2 S Ti
Calculated formula	C34 H48 N2 O2 S Ti
SMILES	[Ti]12([N](=C(C=C(O1)C)C)c1c(C(C)C)cccc1C(C)C)([N](=C(C=C(O2)C)C)c1c(C(C)C)cccc1C(C)C)=S
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	10.2706 ± 0.0006 Å
b	12.5962 ± 0.0008 Å
c	14.3469 ± 0.0009 Å
α	71.125 ± 0.001°
β	88.106 ± 0.001°
γ	71.686 ± 0.001°
Cell volume	1662.43 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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