Information card for entry 2200686

Structure parameters

• Chemical name: Diaquabis(N,N-diethylnicotinamide)bis(4-nitrobenzoato)zinc(II)
• Formula: C34 H40 N6 O12 Zn
• Calculated formula: C34 H40 N6 O12 Zn
• SMILES: c1[n](cc(cc1)C(=O)N(CC)CC)[Zn]([OH2])(OC(=O)c1ccc(N(=O)=O)cc1)([n]1cccc(c1)C(=O)N(CC)CC)([OH2])OC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Diaquabis(<i>N,N</i>-diethylnicotinamide)bis(4-nitrobenzoato)zinc(II)
• Authors of publication: Necefoglu, Hacali; Clegg, William; Scott, Andrew J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: m465 - m466
• a: 7.211 ± 0.003 Å
• b: 8.588 ± 0.004 Å
• c: 16.515 ± 0.007 Å
• α: 96 ± 0.02°
• β: 100.79 ± 0.02°
• γ: 112.09 ± 0.03°
• Cell volume: 913.6 ± 0.7 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0314
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes