Information card for entry 4307302

Structure parameters

• Common name: compound_3
• Chemical name: calcium valinate monohydrate
• Formula: C10 H22 Ca N2 O5
• Calculated formula: C10 H20 Ca N2 O5
• SMILES: [Ca+2].O.[O-]C(=O)C(N)C(C)C.NC(C(=O)[O-])C(C)C
• 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: 24.21 ± 0.002 Å
• b: 6.29 ± 0.001 Å
• c: 9.841 ± 0.001 Å
• α: 90°
• β: 98.97 ± 0.01°
• γ: 90°
• Cell volume: 1480.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No