Information card for entry 4307303

Structure parameters

• Common name: compound_4
• Chemical name: calcium leucinate trihydrate
• Formula: C12 H30 Ca N2 O7
• Calculated formula: C12 H28 Ca N2 O7
• 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: 7.595 ± 0.001 Å
• b: 8.433 ± 0.001 Å
• c: 15.127 ± 0.003 Å
• α: 83.89 ± 0.01°
• β: 80.81 ± 0.02°
• γ: 77.48 ± 0.01°
• Cell volume: 931.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No