Crystallography Open Database

Information card for entry 7043161

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Coordinates	7043161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H86 Ti2
Calculated formula	C52 H85.855 O0.145 Ti2
Title of publication	Decamethyltitanocene hydride intermediates in hydrogenation of corresponding titanocene-(η2-ethene) or (η2-alkyne) complexes and effects of bulkier auxiliary ligands
Authors of publication	Pinkas, Jiri; Gyepes, Robert; Cisarova, Ivana; Kubišta, Jiří; Horacek, Michal; Mach, Karel
Journal of publication	Dalton Trans.
Year of publication	2017
a	8.6546 ± 0.0003 Å
b	17.078 ± 0.0005 Å
c	17.4546 ± 0.0006 Å
α	66.021 ± 0.001°
β	88.008 ± 0.001°
γ	88.708 ± 0.001°
Cell volume	2355.67 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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