Information card for entry 2221869

Structure parameters

• Chemical name: Diaquabis(2-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(ccccc1Br)C(=O)O[Mn]([OH2])([n]1cccc(c1)C(=O)N(CC)CC)([n]1cccc(c1)C(=O)N(CC)CC)(OC(=O)c1ccccc1Br)[OH2]
• Title of publication: Diaquabis(2-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)manganese(II)
• Authors of publication: Hökelek, Tuncer; Dal, Hakan; Tercan, Barış; Özbek, F. Elif; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m533 - m534
• a: 13.3022 ± 0.0002 Å
• b: 10.2746 ± 0.0002 Å
• c: 15.001 ± 0.0003 Å
• α: 90°
• β: 114.798 ± 0.001°
• γ: 90°
• Cell volume: 1861.21 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes