Information card for entry 2225801

Structure parameters

• Chemical name: Diaquabis(4-methylbenzoato-κ<i>O</i>)bis(nicotinamide- κ<i>N</i>^1^)manganese(II)
• Formula: C28 H30 Mn N4 O8
• Calculated formula: C28 H30 Mn N4 O8
• SMILES: [Mn]([n]1cc(ccc1)C(=O)N)([n]1cc(ccc1)C(=O)N)(OC(=O)c1ccc(cc1)C)(OC(=O)c1ccc(cc1)C)([OH2])[OH2]
• Title of publication: Diaquabis(4-methylbenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)manganese(II)
• Authors of publication: Necefoğlu, Hacali; Çimen, Efdal; Tercan, Barış; Dal, Hakan; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: m490 - m491
• a: 7.3289 ± 0.0002 Å
• b: 10.1768 ± 0.0003 Å
• c: 10.6292 ± 0.0003 Å
• α: 66.852 ± 0.002°
• β: 78.232 ± 0.004°
• γ: 70.206 ± 0.003°
• Cell volume: 683.58 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes