Information card for entry 4311651

Structure parameters

• Formula: C93 H92 Cl2 N2 O19 P10 Ti2
• Calculated formula: C93 H92 Cl2 N2 O19 P10 Ti2
• SMILES: [Ti]1234567([c]8([c]5([c]6([c]7([c]18C)C)C)C)C)O[Ti]89%10%11%12(OP1(=O)OP(=O)(O3)OP(=O)(O2)O1)(OP1(=O)OP(=O)(O4)OP(=O)(O9)O1)[c]1([c]%10([c]%11([c]%12([c]81C)C)C)C)C.ClCCl.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Structures, and Solution Behavior of Di- and Trinuclear Titanium(IV)-Cyclophosphato Complexes
• Authors of publication: Sou Kamimura; Tsukasa Matsunaga; Shigeki Kuwata; Masakazu Iwasaki; Youichi Ishii
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6127 - 6129
• a: 13.021 ± 0.003 Å
• b: 19.841 ± 0.004 Å
• c: 19.899 ± 0.005 Å
• α: 98.981 ± 0.01°
• β: 105.971 ± 0.013°
• γ: 105.74 ± 0.011°
• Cell volume: 4606.9 ± 1.9 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No