Information card for entry 4311650

Structure parameters

• Formula: C67 H77 Cl2 N O12 P5 Ti3
• Calculated formula: C67 H77 Cl2 N O12 P5 Ti3
• SMILES: [Ti]1234567(O[Ti]89%10%11(O[Ti]%12%13%14%15(Cl)(O3)[c]3([c]%14([c]%15([c]%12([c]%133C)C)C)C)C)(OP3(=O)OP(=O)(OP(=O)(O3)O2)O1)[c]1([c]%10([c]%11([c]8([c]91C)C)C)C)C)[c]1([c]4([c]7([c]6([c]51C)C)C)C)C.ClCCCl.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: 11.44 ± 0.01 Å
• b: 14.128 ± 0.004 Å
• c: 22.247 ± 0.008 Å
• α: 94.55 ± 0.04°
• β: 97.81 ± 0.04°
• γ: 92.84 ± 0.04°
• Cell volume: 3544 ± 4 ų
• Cell temperature: 294.1 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: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No