Information card for entry 2105982

Structure parameters

• Formula: C15 H45 Ca2 I4 N5 O15
• Calculated formula: C15 H45 Ca2 I4 N5 O15
• SMILES: [I-].[I-].[I-].[I-].[Ca]123(OC(=[O][Ca]([O]=C(O1)[C@H](C)[NH3+])(OC(=[O]2)[C@H](C)[NH3+])(OC(=O)[C@@H](C)[NH3+])(OC(=O)[C@H](C)[NH3+])[OH2])[C@H](C)[NH3+])([OH2])([OH2])[O]=C(O[Ca]12([O]=C(O[Ca](OC(=[O]1)[C@@H](C)[NH3+])([O]=C(O2)[C@@H](C)[NH3+])([OH2])[OH2])[C@@H](C)[NH3+])([O]=C([C@@H](C)[NH3+])O3)[OH2])[C@H](C)[NH3+].O.O.[I-].[I-].[I-].[I-].O.O.[I-].[I-].[I-].[I-].[Ca]123(OC(=[O][Ca]([O]=C(O1)[C@@H](C)[NH3+])(OC(=[O]2)[C@@H](C)[NH3+])(OC(=O)[C@H](C)[NH3+])(OC(=O)[C@@H](C)[NH3+])[OH2])[C@@H](C)[NH3+])([OH2])([OH2])[O]=C(O[Ca]12([O]=C(O[Ca](OC(=[O]1)[C@H](C)[NH3+])([O]=C(O2)[C@H](C)[NH3+])([OH2])[OH2])[C@H](C)[NH3+])([O]=C([C@H](C)[NH3+])O3)[OH2])[C@@H](C)[NH3+].O.O.[I-].[I-].[I-].[I-].O.O
• 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: 22.842 ± 0.004 Å
• b: 8.3609 ± 0.0013 Å
• c: 18.807 ± 0.003 Å
• α: 90°
• β: 97.734 ± 0.003°
• γ: 90°
• Cell volume: 3559.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes