Information card for entry 2231740

Structure parameters

• Chemical name: Diaquabis(4-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>- diethylnicotinamide-κ<i>N</i>^1^)manganese(II)
• Formula: C34 H40 Br2 Mn N4 O8
• Calculated formula: C34 H40 Br2 Mn N4 O8
• SMILES: c1(ccc(C(=O)O[Mn]([n]2cccc(c2)C(=O)N(CC)CC)([n]2cccc(c2)C(=O)N(CC)CC)(OC(=O)c2ccc(cc2)Br)([OH2])[OH2])cc1)Br
• Title of publication: Diaquabis(4-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)manganese(II)
• Authors of publication: Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Adıgüzel, Vedat; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1209 - m1210
• a: 7.2939 ± 0.0002 Å
• b: 8.513 ± 0.0002 Å
• c: 16.1252 ± 0.0004 Å
• α: 83.97 ± 0.003°
• β: 79.529 ± 0.003°
• γ: 68.031 ± 0.002°
• Cell volume: 912.34 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes