Information card for entry 7226651

Structure parameters

• Formula: C38 H68 Si4 Ti2
• Calculated formula: C38 H68 Si4 Ti2
• SMILES: [c]12([c]3([c]4([c]5([c]1([Ti]167892345[C]23(=[C]46([CH]58=[C]61([C]17(=[CH]92[Ti]278934561[c]1([c]9([c]8([c]7([c]21C)C)C)C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C)C)C)C)C
• Title of publication: Synthesis, molecular and electronic structure of a stacked half-sandwich dititanium complex incorporating a cyclic π-faced bridging ligand
• Authors of publication: Gyepes, Róbert; Pinkas, Jiri; Císařová, Ivana; Kubišta, Jiří; Horacek, Michal; Mach, Karel
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.8817 ± 0.0003 Å
• b: 13.3685 ± 0.0004 Å
• c: 12.8886 ± 0.0003 Å
• α: 90°
• β: 99.081 ± 0.001°
• γ: 90°
• Cell volume: 2021.57 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No