Crystallography Open Database

Information card for entry 7043160

Preview

Coordinates	7043160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H92.5 Cl0.75 Ti3
Calculated formula	C60 H92.536 Cl0.732 Ti3
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	31.2307 ± 0.0016 Å
b	8.4988 ± 0.0004 Å
c	22.545 ± 0.001 Å
α	90°
β	108.619 ± 0.002°
γ	90°
Cell volume	5670.8 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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