Information card for entry 4306124

Structure parameters

• Formula: C64 H84 Cl2 Er2 N4 Ti3
• Calculated formula: C64 H84 Cl2 Er2 N4 Ti3
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]162345[NH]7[Er]23458([cH]9[cH]5[cH]4[cH]3[cH]29)([Cl][Er]23459%10%11%12%13%14%15%16([cH]%17[cH]2[cH]3[cH]4[cH]5%17)([cH]2[cH]%16[cH]%15[cH]%14[cH]%132)[cH]2[cH]9[cH]%10[cH]%11[cH]%122)(Cl)[NH]6[Ti]23456([c]9([c]2([c]3([c]4([c]59C)C)C)C)C)N1[Ti]12347([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)[NH]86)C)C)C)C.c1ccc(cc1)C.c1cc(ccc1)C
• Title of publication: Yttrium and Erbium Halide Complexes with [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] as a Neutral Tridentate Ligand
• 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: 2008
• Journal volume: 47
• Pages of publication: 7077 - 7079
• a: 18.166 ± 0.004 Å
• b: 14.615 ± 0.003 Å
• c: 24.832 ± 0.005 Å
• α: 90°
• β: 102.403 ± 0.018°
• γ: 90°
• Cell volume: 6439 ± 2 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: 0.1192
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No