Information card for entry 7102552

Structure parameters

• Formula: C90 H100 O8 S8 Ti2
• Calculated formula: C90 H99 O8 S8 Ti2
• SMILES: [Ti]124567(Oc8c3Sc9c(O1)c(Sc1c(O)c(Sc%10c(O2)c(Sc8cc(c3)C(C)(C)C)cc(C(C)(C)C)c%10)cc(C(C)(C)C)c1)cc(C(C)(C)C)c9)[cH]1[cH]4[cH]5[cH]6[cH]71
• Title of publication: Ti-Mo heterobimetallic thiacalix[4]arene complex containing an unusual alpha-agostic micro2-eta5:eta2-cyclopentadienyl ligand.
• Authors of publication: Takemoto, Shin; Tanaka, Shinpei; Mizobe, Yasushi; Hidai, Masanobu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 7
• Pages of publication: 838 - 839
• a: 13.483 ± 0.003 Å
• b: 16.93 ± 0.008 Å
• c: 20.649 ± 0.006 Å
• α: 109.9 ± 0.03°
• β: 95.721 ± 0.019°
• γ: 93.84 ± 0.03°
• Cell volume: 4384 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1496
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No