Information card for entry 4307301

Structure parameters

• Common name: compound_2
• Chemical name: calcium alaninate trihydrate
• Formula: C6 H18 Ca N2 O7
• Calculated formula: C6 H18 Ca N2 O7
• SMILES: [Ca]12([NH2][C@H](C(=O)O1)C)(OC(=O)[C@@H]([NH2]2)C)([OH2])([OH2])[OH2].[Ca]12([NH2][C@@H](C(=O)O1)C)(OC(=O)[C@H]([NH2]2)C)([OH2])([OH2])[OH2]
• Title of publication: Coordination of Biologically Important α-Amino Acids to Calcium(II) at High pH: Insights from Crystal Structures of Calcium α-Aminocarboxylates
• Authors of publication: Stefan Fox; Insa Büsching; Walter Barklage; Henry Strasdeit
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 818 - 824
• a: 14.143 ± 0.001 Å
• b: 6.433 ± 0.001 Å
• c: 13.814 ± 0.001 Å
• α: 90°
• β: 109.15 ± 0.01°
• γ: 90°
• Cell volume: 1187.3 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No