Information card for entry 4305688

Structure parameters

• Formula: C100 H145 Cl O26 P6 Ti3
• Calculated formula: C100 H145 Cl O26 P6 Ti3
• SMILES: [Ti]1234567(OP(=O)(O[Ti]89(Cl)([O]=P(O1)(O)Oc1c(cccc1C(C)C)C(C)C)OP(=[O][Ti](OP(=O)(O2)Oc1c(cccc1C(C)C)C(C)C)([O]=P(O3)(O)Oc1c(cccc1C(C)C)C(C)C)(OP(=[O]8)(O)Oc1c(cccc1C(C)C)C(C)C)(O9)[O]2CCCC2)(O)Oc1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)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: 25.581 ± 0.003 Å
• b: 26.3082 ± 0.001 Å
• c: 16.3269 ± 0.0005 Å
• α: 90°
• β: 99.682 ± 0.005°
• γ: 90°
• Cell volume: 10831.3 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1352
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No