Information card for entry 2213611

Structure parameters

• Chemical name: Diaquabis[4-(dimethylamino)benzoato-κO](nicotinamide-κN^1^)manganese(II) dihydrate
• Formula: C30 H40 Mn N6 O10
• Calculated formula: C30 H40 Mn N6 O10
• SMILES: [Mn]([n]1cccc(c1)C(=O)N)([n]1cccc(c1)C(=O)N)(OC(=O)c1ccc(cc1)N(C)C)(OC(=O)c1ccc(cc1)N(C)C)([OH2])[OH2].O.O
• Title of publication: Diaquabis[4-(dimethylamino)benzoato-κ<i>O</i>](nicotinamide-κ<i>N</i>^1^)manganese(II) dihydrate
• Authors of publication: Hökelek, Tuncer; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1279 - m1281
• a: 8.1979 ± 0.0002 Å
• b: 10.0888 ± 0.0002 Å
• c: 10.2559 ± 0.0003 Å
• α: 76.465 ± 0.002°
• β: 88.984 ± 0.003°
• γ: 77.442 ± 0.003°
• Cell volume: 804.46 ± 0.04 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: 0.087
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes