Information card for entry 4345225

Structure parameters

• Formula: C77 H67 N2 O12 P7 Ti
• Calculated formula: C77 H67 N2 O12 P7 Ti
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Ti]123(OP4(=O)OP(=O)(OP(=O)(O4)O2)O1)(=O)[O]=C(C=C(O3)C)C
• Title of publication: Terminal Titanyl Complexes of Tri- and Tetrametaphosphate: Synthesis, Structures, and Reactivity with Hydrogen Peroxide.
• Authors of publication: Stauber, Julia M.; Cummins, Christopher C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 3022 - 3029
• a: 10.714 ± 0.002 Å
• b: 12.719 ± 0.002 Å
• c: 27.457 ± 0.005 Å
• α: 90°
• β: 100.945 ± 0.004°
• γ: 90°
• Cell volume: 3673.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No