Information card for entry 2105981

Structure parameters

• Formula: C9 H23 Br2 Ca N3 O7
• Calculated formula: C9 H23 Br2 Ca N3 O7
• SMILES: [Ca]([OH2])(OC(=O)[C@H](C)[NH3+])(OC(=[O]1)[C@H](C)[NH3+])[O]=C([C@H](C)[NH3+])O[Ca]1([OH2])(OC(=O)[C@H](C)[NH3+])(OC(=O)[C@H](C)[NH3+])[O]=C([C@H](C)[NH3+])[O-].[Br-].[Br-].[Br-].[Br-].[Ca]([OH2])(OC(=O)[C@@H](C)[NH3+])(OC(=[O]1)[C@@H](C)[NH3+])[O]=C([C@@H](C)[NH3+])O[Ca]1([OH2])(OC(=O)[C@@H](C)[NH3+])(OC(=O)[C@@H](C)[NH3+])[O]=C([C@@H](C)[NH3+])[O-].[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: 4.8727 ± 0.0005 Å
• b: 16.0701 ± 0.0017 Å
• c: 23.129 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1811.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes