Information card for entry 4309934

Structure parameters

• Formula: C10 H20 Ca N8 O10
• Calculated formula: C10 H20 Ca N8 O10
• SMILES: [Ca]123456([O]=C(N)C[N]1(CC[N]2(CC(=[O]6)N)CC(=[O]3)N)CC(N)=[O]4)ON(=[O]5)=O.N(=O)(=O)[O-]
• Title of publication: Factors Controlling Metal-Ion Selectivity in the Binding Sites of Calcium-Binding Proteins. The Metal-Binding Properties of Amide Donors. A Crystallographic and Thermodynamic Study
• Authors of publication: Laura A. Clapp; Chynthia J. Siddons; Jason R. Whitehead; Donald G. VanDerveer; Robin D. Rogers; Scott T. Griffin; S. Bart Jones; Robert D. Hancock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8495 - 8502
• a: 10.853 ± 0.002 Å
• b: 12.893 ± 0.003 Å
• c: 13.407 ± 0.003 Å
• α: 90°
• β: 103.28 ± 0.03°
• γ: 90°
• Cell volume: 1825.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0316
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No