Information card for entry 2007817

Structure parameters

• Common name: cyclo-tetrakis[μ‒oxo(endo‒isodicylopentadienyl)chlorotitanium(IV)]
• Formula: C40 H44 Cl4 O4 Ti4
• Calculated formula: C40 H44 Cl4 O4 Ti4
• SMILES: O1[Ti]2345([cH]6[c]72[c]5([cH]4[cH]36)[C@@H]2CC[C@H]7C2)(Cl)O[Ti]2345(O[Ti]6789(O[Ti]%10%11%12%131([c]1%14[c]%13([cH]%12[cH]%11[cH]%101)[C@H]1CC[C@@H]%14C1)Cl)([c]1%10[c]9([cH]8[cH]7[cH]61)[C@@H]1CC[C@H]%10C1)Cl)([c]16[c]5([cH]4[cH]3[cH]21)[C@H]1CC[C@@H]6C1)Cl
• 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: 16.331 ± 0.001 Å
• b: 16.331 ± 0.001 Å
• c: 7.498 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1999.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for all reflections: 1.176
• Goodness-of-fit parameter for significantly intense reflections: 1.167
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No