Information card for entry 7229219

Structure parameters

• Formula: C12 H24 Br2 Ca N6 O7
• Calculated formula: C12 H24 Br2 Ca N6 O7
• SMILES: [Ca]1(OC(=O)[C@@H]([NH3+])Cc2nc[nH]c2)(OC(=O)[C@@H]([NH3+])Cc2nc[nH]c2)([OH2])([OH2])[O]=C(O[Ca]([OH2])([O]=C(O1)[C@@H]([NH3+])Cc1nc[nH]c1)[OH2])[C@@H]([NH3+])Cc1nc[nH]c1.[Br-].O.[Br-].[Br-].O.[Br-]
• Title of publication: Ionic co-crystals of enantiopure and racemic histidine with calcium halides
• Authors of publication: Shemchuk, Oleksii; Degli Esposti, Lorenzo; Grepioni, Fabrizia; Braga, Dario
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 20.9187 ± 0.0019 Å
• b: 5.1257 ± 0.0005 Å
• c: 11.118 ± 0.0007 Å
• α: 90°
• β: 115.051 ± 0.006°
• γ: 90°
• Cell volume: 1079.97 ± 0.17 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No