Information card for entry 4114415

Structure parameters

• Formula: C41 H82 Cl2 Fe Mg0.5 N6 O29.5
• Calculated formula: C41 H82 Cl2 Fe Mg0.5 N6 O31
• Title of publication: Crystal and Molecular Structures of Ionophore-Siderophore Host-Guest Supramolecular Assemblies Relevant to Molecular Recognition
• Authors of publication: Suraj Dhungana; Peter S. White; Alvin L. Crumbliss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14760 - 14767
• a: 11.1747 ± 0.001 Å
• b: 16.058 ± 0.0015 Å
• c: 18.4175 ± 0.0017 Å
• α: 80.469 ± 0.003°
• β: 81.481 ± 0.003°
• γ: 70.212 ± 0.002°
• Cell volume: 3051.7 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for significantly intense reflections: 1.67
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No