Information card for entry 2021247

Structure parameters

• Chemical name: Hexa-μ-isopropanolato-hexaisopropanolatodi-μ~3~-oxido-hexa-μ~3~-\ phenylphosphonato-heptatitanium tetrahydrate
• Formula: C72 H122 O36 P6 Ti7
• Calculated formula: C72 H112 O32 P6 Ti7
• SMILES: [Ti]1234([O]=P5(O[Ti]678([O]9[Ti]%10([O]=P(O[Ti]9([O]=P(O1)(O6)c1ccccc1)([O]%10C(C)C)(OC(C)C)[O]8C(C)C)(O2)c1ccccc1)(O5)([O]7C(C)C)OC(C)C)OC(C)C)c1ccccc1)OP1(=[O][Ti]256([O]7[Ti]8([O]=P(O[Ti]7([O]=P(O3)(O2)c2ccccc2)([O]8C(C)C)(OC(C)C)[O]6C(C)C)(O4)c2ccccc2)(O1)([O]5C(C)C)OC(C)C)OC(C)C)c1ccccc1
• Title of publication: Synthesis and structural characterization of a dumbbell-like phenylphosphonate-stabilized Ti~7~‒oxide cluster
• Authors of publication: Gao, Mei-Yan; Liu, Xiao-Xue; Fang, Wei-Hui; Zhang, Lei; Zhang, Jian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 23.073 ± 0.004 Å
• b: 12.9877 ± 0.0019 Å
• c: 34.994 ± 0.005 Å
• α: 90°
• β: 105.158 ± 0.003°
• γ: 90°
• Cell volume: 10122 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.2199
• Weighted residual factors for all reflections included in the refinement: 0.2347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes