Information card for entry 4332396

Structure parameters

• Formula: C51 H88 Fe N12 O19.5
• Calculated formula: C51 H81.1 Fe N12 O19.5
• Title of publication: Tren-Based Analogues of Bacillibactin: Structure and Stability1
• Authors of publication: Dertz, Emily A.; Xu, Jide; Raymond, Kenneth N.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 5465 - 5478
• a: 10.5441 ± 0.0015 Å
• b: 11.3731 ± 0.0016 Å
• c: 25.496 ± 0.004 Å
• α: 82.547 ± 0.003°
• β: 85.025 ± 0.002°
• γ: 75.466 ± 0.002°
• Cell volume: 2929.9 ± 0.7 ų
• Cell temperature: 137 ± 2 K
• Ambient diffraction temperature: 137 ± 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: 0.1351
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.176
• 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