Information card for entry 2237082

Structure parameters

• Chemical name: Bis(μ-4-methylbenzoato)-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-methylbenzoato- κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)cadmium]
• Formula: C44 H44 Cd2 N4 O12
• Calculated formula: C44 H44 Cd2 N4 O12
• Title of publication: Bis(μ-4-methylbenzoato)-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-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)cadmium]
• Authors of publication: Dincel, Öznur; Tercan, Barış; Çimen, Efdal; Necefoğlu, Hacali; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1510 - m1511
• a: 9.5935 ± 0.0002 Å
• b: 10.3084 ± 0.0002 Å
• c: 12.6606 ± 0.0003 Å
• α: 68.326 ± 0.003°
• β: 74.999 ± 0.003°
• γ: 66.916 ± 0.002°
• Cell volume: 1060.81 ± 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: 0.0199
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes