Information card for entry 4108889

Structure parameters

• Common name: Fe(III) 1,2-HOPO Complex
• Formula: C25 H26 Cl2 Fe N7 O9
• Calculated formula: C25 H22 Cl2 Fe N7 O9
• Title of publication: The Role of Electrostatics in Siderophore Recognition by the Immunoprotein Siderocalin1
• Authors of publication: Trisha M. Hoette; Rebecca J. Abergel; Jide Xu; Roland K. Strong; Kenneth N. Raymond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17584 - 17592
• a: 12.06 ± 0.002 Å
• b: 18.281 ± 0.004 Å
• c: 13.41 ± 0.003 Å
• α: 90°
• β: 108.09 ± 0.03°
• γ: 90°
• Cell volume: 2810.3 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No