Information card for entry 2240520

Structure parameters

• Chemical name: μ-Oxido-1,1'κ^2^<i>O</i>:<i>O</i>-bis{tetra-μ-oxido-1:2κ^2^<i>O</i>:<i>O</i>;1:3κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>:<i>O</i>-tris-[1,2,3(η^5^)-pentamethylcyclopentadienyl]-<i>trianglo</i>-trititanium(IV)}
• Formula: C60 H90 O9 Ti6
• Calculated formula: C60 H90 O9 Ti6
• SMILES: [c]12([c]3([c]4([c]5([c]1([Ti]12345(O[Ti]23456([c]7([c]5([c]4([c]3([c]27C)C)C)C)C)O[Ti]234578([c]9([c]2([c]3([c]4([c]59C)C)C)C)C)O[Ti]23458([c]8([c]2([c]3([c]4([c]58C)C)C)C)C)(O6)O7)O[Ti]234567([c]8([c]2([c]3([c]4([c]58C)C)C)C)C)O[Ti]23457([c]7([c]2([c]3([c]4([c]57C)C)C)C)C)(O1)O6)C)C)C)C)C
• Title of publication: Crystal structure of μ-oxido-1,1'κ^2^<i>O</i>:<i>O</i>-bis{tetra-μ-oxido-1:2κ^2^<i>O</i>:<i>O</i>;1:3κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>:<i>O</i>-tris[1,2,3(η^5^)-pentamethylcyclopentadienyl]-<i>trianglo</i>-trititanium(IV)}
• Authors of publication: Pérez-Redondo, Adrián; Martín, Avelino
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: m97
• a: 31.086 ± 0.006 Å
• b: 11.414 ± 0.004 Å
• c: 17.9 ± 0.005 Å
• α: 90°
• β: 101.265 ± 0.008°
• γ: 90°
• Cell volume: 6229 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes