Information card for entry 2221031

Structure parameters

• Chemical name: Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis(4- formylbenzoato-κ<i>O</i>)nickel(II)
• Formula: C36 H42 N4 Ni O10
• Calculated formula: C36 H42 N4 Ni O10
• SMILES: [OH2][Ni]([n]1cccc(c1)C(=O)N(CC)CC)([n]1cccc(c1)C(=O)N(CC)CC)(OC(=O)c1ccc(cc1)C=O)(OC(=O)c1ccc(cc1)C=O)[OH2]
• Title of publication: Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis(4-formylbenzoato-κ<i>O</i>)nickel(II)
• Authors of publication: Sertçelik, Mustafa; Tercan, Barış; Şahin, Ertan; Necefoğlu, Hacali; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: m326 - m327
• a: 7.2909 ± 0.0002 Å
• b: 8.6883 ± 0.0003 Å
• c: 15.9037 ± 0.0004 Å
• α: 85.034 ± 0.005°
• β: 78.576 ± 0.004°
• γ: 67.594 ± 0.003°
• Cell volume: 912.85 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes