Information card for entry 4325697

Structure parameters

• Formula: C30 H48 Cl3 N4 Sc Ti3
• Calculated formula: C30 H48 Cl3 N4 Sc Ti3
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]162345N2[Ti]34578([c]9([c]7([c]5([c]4([c]39C)C)C)C)C)[NH]1[Sc]1(Cl)(Cl)(Cl)[NH]6[Ti]34562([c]2([c]3([c]6([c]5([c]42C)C)C)C)C)[NH]81)C)C)C)C
• Title of publication: Molecular Nitrides with Titanium and Rare-Earth Metals
• Authors of publication: Jorge Caballo; María García-Castro; Avelino Martín; Miguel Mena; Adrián Pérez-Redondo; Carlos Yélamos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6798 - 6808
• a: 11.175 ± 0.003 Å
• b: 17.723 ± 0.003 Å
• c: 37.034 ± 0.011 Å
• α: 90°
• β: 94.17 ± 0.04°
• γ: 90°
• Cell volume: 7315 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1616
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No