Information card for entry 4305687

Structure parameters

• Formula: C94 H152 O32 P6 Ti5
• Calculated formula: C94 H152 O32 P6 Ti5
• SMILES: c1(c(cccc1C(C)C)C(C)C)OP12=[O][Ti]345(OP6(=[O][Ti]789(OP(=[O][Ti]%10(O1)(OP(O8)(=[O][Ti]([O]=P(O3)(O7)Oc1c(cccc1C(C)C)C(C)C)(OP(=[O]4)(O%10)Oc1c(cccc1C(C)C)C(C)C)(OC(C)C)OC(C)C)Oc1c(cccc1C(C)C)C(C)C)([O]59)OC(C)C)(O[Ti](O2)(O6)(OC(C)C)OC(C)C)Oc1c(cccc1C(C)C)C(C)C)[O]1CCCC1)Oc1c(cccc1C(C)C)C(C)C)OC(C)C
• Title of publication: Organic-Soluble Tri-, Tetra-, and Pentanuclear Titanium(IV) Phosphates
• Authors of publication: Ramaswamy Murugavel; Subramaniam Kuppuswamy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7686 - 7694
• a: 25.7498 ± 0.0006 Å
• b: 15.2049 ± 0.0004 Å
• c: 28.9126 ± 0.0009 Å
• α: 90°
• β: 99.845 ± 0.003°
• γ: 90°
• Cell volume: 11153.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.209
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.2431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No