Information card for entry 2226460

Structure parameters

• Chemical name: (4-Aminobenzenesulfonato)heptaaquagadolinium(III) 4-aminobenzenesulfonate nitrate 4,4'-bipyridyl tetrasolvate dihydrate
• Formula: C52 H62 Gd N11 O18 S2
• Calculated formula: C52 H62 Gd N11 O18 S2
• SMILES: c1(ccc(cc1)N)S(O[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])(=O)=O.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1cnccc1c1ccncc1.c1(ccc(cc1)N)S(=O)(=O)[O-].N(=O)(=O)[O-].O.O
• Title of publication: (4-Aminobenzenesulfonato)heptaaquagadolinium(III) 4-aminobenzenesulfonate nitrate 4,4'-bipyridyl tetrasolvate dihydrate
• Authors of publication: Hao, Lujiang; Zhang, Xiaofei; Chen, Jiangkui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m740 - m741
• a: 33.529 ± 0.002 Å
• b: 23.3375 ± 0.001 Å
• c: 15.2046 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11897.3 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes