Information card for entry 2105293

Structure parameters

• Formula: C7 H17 Br2 Mn N O4
• Calculated formula: C7 H17 Br2 Mn N O4
• SMILES: [Mn](Br)(Br)(OC(=O)[C@@H]1CCC[NH2+]1)([OH]C)([OH]C)[O]=C(O[Mn]([OH]C)([OH]C)(Br)Br)[C@@H]1CCC[NH2+]1
• Title of publication: Structures from Mn<i>X</i>~2~ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers
• Authors of publication: Lamberts, Kevin; Englert, Ulli
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: 610 - 618
• a: 8.286 ± 0.002 Å
• b: 8.256 ± 0.002 Å
• c: 9.387 ± 0.003 Å
• α: 90°
• β: 92.172 ± 0.004°
• γ: 90°
• Cell volume: 641.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes