Information card for entry 4063279

Structure parameters

• Formula: C51 H69 In N4 Ti3
• Calculated formula: C51 H69 In N4 Ti3
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]16782345N2[Ti]3459%107([c]7([c]3([c]4([c]5([c]97C)C)C)C)C)([NH]1[In](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)N[Ti]134582%10([c]2([c]5([c]4([c]3([c]12C)C)C)C)C)N6)C)C)C)C
• Title of publication: Group 13 and 14 Alkyl Derivatives of the Imido-Nitrido Metalloligand [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)]
• Authors of publication: María García-Castro; Avelino Martín; Miguel Mena; Carlos Yélamos
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Pages of publication: 408 - 416
• a: 11.841 ± 0.0017 Å
• b: 17.0019 ± 0.0015 Å
• c: 24.252 ± 0.003 Å
• α: 90°
• β: 91.442 ± 0.011°
• γ: 90°
• Cell volume: 4880.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No