Information card for entry 4325699

Structure parameters

• Formula: C57 H82 N4 O3 Ti3 Y
• Calculated formula: C54 H75 N4 O3 Ti3 Y
• SMILES: [Y]12([NH]3[Ti]45678([NH]1[Ti]19%10%11%12(N4[Ti]43%13%14%15([NH]21)[c]1([c]%13([c]%14([c]%15([c]41C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C)(Oc1c(cccc1C)C)(Oc1c(cccc1C)C)Oc1c(cccc1C)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: 12.443 ± 0.002 Å
• b: 21.245 ± 0.002 Å
• c: 23.112 ± 0.006 Å
• α: 90°
• β: 110.973 ± 0.017°
• γ: 90°
• Cell volume: 5704.9 ± 1.9 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: 0.0704
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No