Information card for entry 2222942

Structure parameters

• Chemical name: Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis[4- (dimethylamino)benzoato-κ<i>O</i>]nickel(II)
• Formula: C38 H52 N6 Ni O8
• Calculated formula: C38 H52 N6 Ni O8
• SMILES: C(=O)(c1ccc(cc1)N(C)C)O[Ni]([n]1cc(ccc1)C(=O)N(CC)CC)([OH2])([n]1cc(ccc1)C(=O)N(CC)CC)(OC(=O)c1ccc(cc1)N(C)C)[OH2]
• Title of publication: Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis[4-(dimethylamino)benzoato-κ<i>O</i>]nickel(II)
• Authors of publication: Hökelek, Tuncer; Süzen, Yasemin; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: m1015 - m1016
• a: 6.5081 ± 0.0001 Å
• b: 20.3157 ± 0.0003 Å
• c: 14.7235 ± 0.0002 Å
• α: 90°
• β: 98.487 ± 0.002°
• γ: 90°
• Cell volume: 1925.37 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes