Crystallography Open Database

Information card for entry 2204312

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Structure parameters

Chemical name	μ~2~-Oxo-di[bis(η^5^-1,3-di(tert-butyl)cyclopentadienyl)titanium(III)]
Formula	C52 H84 O Ti2
Calculated formula	C52 H84 O Ti2
SMILES	[c]12([cH]3[c]4([cH]5[cH]1[Ti]16782345([c]2([cH]8[c]6([cH]7[cH]12)C(C)(C)C)C(C)(C)C)O[Ti]12345678([c]9([cH]1[c]2([cH]3[cH]49)C(C)(C)C)C(C)(C)C)[c]1([cH]8[c]5([cH]6[cH]71)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	μ~2~-Oxo-bis[bis(η^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)titanium(III)]
Authors of publication	Sofield, Chadwick D.; Walter, Marc D.; Andersen, Richard A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	10
Pages of publication	m1417 - m1419
a	10.69 ± 0.0008 Å
b	11.7225 ± 0.0008 Å
c	20.2272 ± 0.0013 Å
α	90.196 ± 0.002°
β	101.945 ± 0.002°
γ	103.992 ± 0.002°
Cell volume	2402.5 ± 0.3 Å³
Cell temperature	164 ± 2 K
Ambient diffraction temperature	164 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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