Information card for entry 2228617

Structure parameters

• Chemical name: Diaquabis[4-(dimethylamino)benzoato-κ<i>O</i>]bis(nicotinamide-κ<i>N</i>^1^)\ zinc(II) dihydrate
• Formula: C30 H40 N6 O10 Zn
• Calculated formula: C30 H40 N6 O10 Zn
• SMILES: O.c1c[n]([Zn]([n]2cc(ccc2)C(=O)N)(OC(=O)c2ccc(cc2)N(C)C)(OC(=O)c2ccc(cc2)N(C)C)([OH2])[OH2])cc(c1)C(=O)N.O
• Title of publication: Diaquabis[4-(dimethylamino)benzoato-κ<i>O</i>]bis(nicotinamide-κ<i>N</i>^1^)zinc(II) dihydrate
• Authors of publication: Hökelek, Tuncer; Sağlam, Ertuğrul Gazi; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1636 - m1637
• a: 8.181 ± 0.0002 Å
• b: 9.9877 ± 0.0002 Å
• c: 10.1982 ± 0.0003 Å
• α: 76.141 ± 0.002°
• β: 88.894 ± 0.003°
• γ: 78.2 ± 0.002°
• Cell volume: 791.55 ± 0.04 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: 0.0282
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes