Information card for entry 2228612

Structure parameters

• Chemical name: Bis[μ-4-(methylamino)benzoato]- κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'- bis{aqua[4-(methylamino)benzoato-κ^2^<i>O</i>,<i>O</i>'](nicotinamide- κ<i>N</i>)cadmium(II)}
• Formula: C44 H48 Cd2 N8 O12
• Calculated formula: C44 H48 Cd2 N8 O12
• SMILES: C1(c2ccc(cc2)NC)=[O][Cd]23(O1)([O]=C([O]3[Cd]13([O]=C(c4ccc(cc4)NC)O1)([n]1cc(ccc1)C(=O)N)([O]=C([O]23)c1ccc(NC)cc1)[OH2])c1ccc(NC)cc1)([OH2])[n]1cc(ccc1)C(=O)N
• Title of publication: Bis[μ-4-(methylamino)benzoato]-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis{aqua[4-(methylamino)benzoato-κ^2^<i>O</i>,<i>O</i>'](nicotinamide-κ<i>N</i>)cadmium(II)}
• Authors of publication: Hökelek, Tuncer; Sağlam, Ertuğrul Gazi; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1559 - m1560
• a: 9.5286 ± 0.0002 Å
• b: 10.1734 ± 0.0002 Å
• c: 13.2876 ± 0.0003 Å
• α: 72.831 ± 0.003°
• β: 75.741 ± 0.003°
• γ: 67.172 ± 0.002°
• Cell volume: 1121.51 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes