Information card for entry 4327541

Structure parameters

• Formula: C29 H34.25 Cl Fe N7 O9.375
• Calculated formula: C29 H34.75 Cl Fe N7 O9.375
• Title of publication: Hexadentate Hydroxypyridonate Iron Chelators Based on TREN-Me-3,2-HOPO: Variation of Cap Size1
• Authors of publication: Jide Xu; Brendon O'Sulliva; Kenneth N. Raymond
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6731 - 6742
• a: 20.478 ± 0.003 Å
• b: 12.3531 ± 0.0013 Å
• c: 27.36 ± 0.003 Å
• α: 90°
• β: 91.6 ± 0.01°
• γ: 90°
• Cell volume: 6918.5 ± 1.5 ų
• Cell temperature: 157 ± 2 K
• Ambient diffraction temperature: 157 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No