Information card for entry 2105294

Structure parameters

• Formula: C5 H15 I2 Mn N O5
• Calculated formula: C5 H15 I2 Mn N O5
• SMILES: [Mn](I)(OC(=O)[C@@H]1CCC[NH2+]1)([OH2])([OH2])([OH2])[O]=C(O[Mn]([OH2])([OH2])([OH2])I)[C@@H]1CCC[NH2+]1.[I-].[I-]
• 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: 8.1264 ± 0.0018 Å
• b: 11.867 ± 0.003 Å
• c: 13.727 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1323.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes