Information card for entry 1543368

Structure parameters

• Chemical name: Aqua(4-bromobenzoato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) 4-bromobenzoate dihydrate
• Formula: C38 H30 Br2 Mn N4 O7
• Calculated formula: C38 H30 Br2 Mn N4 O7
• SMILES: Brc1ccc(cc1)C(=O)[O-].Brc1ccc(C(=O)O[Mn]23([OH2])([n]4cccc5ccc6ccc[n]2c6c45)[n]2cccc4ccc5ccc[n]3c5c24)cc1.O.O
• Title of publication: Aqua(4-bromobenzoato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) 4-bromobenzoate dihydrate
• Authors of publication: Hu, Ling-Xia; Zhang, Bi-Song
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160833
• a: 14.193 ± 0.003 Å
• b: 11.912 ± 0.002 Å
• c: 21.253 ± 0.004 Å
• α: 90°
• β: 93.86 ± 0.03°
• γ: 90°
• Cell volume: 3585 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1008
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes