Information card for entry 2242034

Structure parameters

• Chemical name: Bis(μ-3-nitrobenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[bis(3-cyanopyridine-κ<i>N</i>^1^)(3-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
• Formula: C52 H32 Cd2 N12 O16
• Calculated formula: C52 H32 Cd2 N12 O16
• SMILES: C1(c2cc(ccc2)N(=O)=O)=[O][Cd]23([n]4cc(ccc4)C#N)([n]4cccc(c4)C#N)(O1)[O](C(c1cc(N(=O)=O)ccc1)=[O]2)[Cd]12([n]4cc(ccc4)C#N)([n]4cc(ccc4)C#N)([O]=C(c4cc(ccc4)N(=O)=O)O1)[O]3C(c1cc(N(=O)=O)ccc1)=[O]2
• Title of publication: Crystal structure of bis(μ-3-nitrobenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[bis(3-cyanopyridine-κ<i>N</i>^1^)(3-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
• Authors of publication: Hökelek, Tuncer; Akduran, Nurcan; Özen, Azer; Uğurlu, Güventürk; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 413 - 416
• a: 8.5237 ± 0.0003 Å
• b: 12.7145 ± 0.0004 Å
• c: 13.0583 ± 0.0005 Å
• α: 105.022 ± 0.003°
• β: 97.347 ± 0.003°
• γ: 104.866 ± 0.002°
• Cell volume: 1292.12 ± 0.08 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes