Information card for entry 2226731

Structure parameters

• Chemical name: Bis[μ-4-(dimethylamino)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- (dimethylamino)benzoato-κ^2^<i>O</i>,<i>O</i>'](nicotinamide- κ<i>N</i>^1^)cadmium(II)}
• Formula: C48 H56 Cd2 N8 O12
• Calculated formula: C48 H56 Cd2 N8 O12
• SMILES: C1(c2ccc(cc2)N(C)C)=[O][Cd]23([O]=C([O]3[Cd]34([O]=C(c5ccc(cc5)N(C)C)O3)([n]3cc(ccc3)C(=O)N)([O]=C([O]24)c2ccc(N(C)C)cc2)[OH2])c2ccc(N(C)C)cc2)([OH2])([n]2cc(ccc2)C(=O)N)O1
• Title of publication: Bis[μ-4-(dimethylamino)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-(dimethylamino)benzoato-κ^2^<i>O</i>,<i>O</i>'](nicotinamide-κ<i>N</i>^1^)cadmium(II)}
• Authors of publication: Hökelek, Tuncer; Süzen, Yasemin; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m782 - m783
• a: 9.5453 ± 0.0002 Å
• b: 10.2372 ± 0.0002 Å
• c: 13.5697 ± 0.0003 Å
• α: 74.102 ± 0.003°
• β: 79.479 ± 0.003°
• γ: 66.547 ± 0.002°
• Cell volume: 1165.85 ± 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: 0.024
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes