Information card for entry 4331652

Structure parameters

• Formula: C34 H80 Co2 O31 P8 Ti2
• Calculated formula: C34 H80 Co2 O31 P8 Ti2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Co]162345[P](O[Ti]23(O[P]1(OCC)OCC)(O[P]6(OCC)OCC)O[Ti]145(O[P](=O)(O2)O[P](=O)(O5)O3)O[P]([Co]2356([cH]7[cH]6[cH]5[cH]3[cH]27)([P](O1)(OCC)OCC)[P](O4)(OCC)OCC)(OCC)OCC)(OCC)OCC.O.O.O.O.O
• Title of publication: Phosphato, Chromato, and Perrhenato Complexes of Titanium(IV) and Zirconium(IV) Containing Kläui's Tripodal Ligand
• Authors of publication: Yi,; Zhang, Qian-Feng; Lam, Tony C. H.; Chan, Eddie Y. Y.; Williams, Ian D.; Leung, Wa-Hung
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 328 - 335
• a: 17.615 ± 0.004 Å
• b: 18.853 ± 0.004 Å
• c: 19.594 ± 0.004 Å
• α: 90°
• β: 114.652 ± 0.005°
• γ: 90°
• Cell volume: 5914 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1165
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No