Information card for entry 5000373

Structure parameters

• Formula: C72 H48 O12 Ti2
• Calculated formula: C72 H48 O12 Ti2
• Title of publication: Bis(β-diketonate) ligands for the synthesis of bimetallic complexes of Ti^III^, V^III^, Mn^III^ and Fe^III^ with a triple-helix structure
• Authors of publication: Grillo, Vincent A.; Seddon, Elisa J.; Grant, Craig M.; Aromí, Guillem; Bollinger, John C.; Folting, Kirsten; Christou, George
• Journal of publication: Chemical Communications
• Year of publication: 1997
• Journal issue: 16
• Pages of publication: 1561 - 1562
• a: 22.924 ± 0.003 Å
• b: 17.721 ± 0.002 Å
• c: 18.87 ± 0.002 Å
• α: 90°
• β: 129.596 ± 0.001°
• γ: 90°
• Cell volume: 5906.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1818
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections: 0.1447
• Weighted residual factors for significantly intense reflections: 0.103
• Goodness-of-fit parameter for all reflections: 0.947
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No