Information card for entry 7102553

Structure parameters

• Formula: C64 H75 Mo O4 P2 S4 Ti
• Calculated formula: C64 H72 Mo O4 P2 S4 Ti
• 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: 23.43 ± 0.01 Å
• b: 23.594 ± 0.011 Å
• c: 22.051 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12190 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2346
• Residual factor for significantly intense reflections: 0.1726
• Weighted residual factors for significantly intense reflections: 0.2641
• Weighted residual factors for all reflections included in the refinement: 0.2878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No