Information card for entry 2105978

Structure parameters

• Formula: C9 H23 Br2 Mn N3 O7
• Calculated formula: C9 H23 Br2 Mn N3 O7
• SMILES: [Mn]1(OC(=O)[C@H](C)[NH3+])(OC(=O)[C@H](C)[NH3+])(OC(=O)[C@H](C)[NH3+])([OH2])[O]=C(O[Mn]([O]=C(O1)[C@H](C)[NH3+])(OC(=O)[C@H](C)[NH3+])[OH2])[C@H](C)[NH3+].[Br-].[Br-].[Br-].[Br-]
• Title of publication: Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers
• Authors of publication: Lamberts, Kevin; Möller, Andreas; Englert, Ulli
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 989 - 998
• a: 4.7809 ± 0.0004 Å
• b: 15.7146 ± 0.0013 Å
• c: 11.6246 ± 0.001 Å
• α: 90°
• β: 93.581 ± 0.001°
• γ: 90°
• Cell volume: 871.65 ± 0.13 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: 0.0343
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes