Information card for entry 2007816

Structure parameters

• Common name: μ‒oxobis[(endo‒isodicyclopentadienyl)dichlorotitanium(IV)]
• Formula: C20 H22 Cl4 O Ti2
• Calculated formula: C20 H22 Cl4 O Ti2
• SMILES: [Ti](Cl)(Cl)(O[Ti](Cl)(Cl)([cH]12)([cH]13)([cH]21)([c]124)[c]23C1CCC4C1)([cH]12)([cH]13)([cH]21)([c]124)[c]23C1CCC4C1
• Title of publication: A [{TiCl~2~(isodiCp)}~2~(μ-O)] Dimer and a Twinned Cyclic [TiCl(isodiCp)(μ-O)]~4~ Tetramer
• Authors of publication: Gallucci, Judith C.; Kozmina, Natasha; Paquette, Leo A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1609 - 1612
• a: 16.555 ± 0.001 Å
• b: 10.062 ± 0.001 Å
• c: 12.972 ± 0.002 Å
• α: 90°
• β: 93.153 ± 0.008°
• γ: 90°
• Cell volume: 2157.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.079
• Goodness-of-fit parameter for all reflections: 1.198
• Goodness-of-fit parameter for significantly intense reflections: 1.325
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No