Information card for entry 4114278

Structure parameters

• Common name: (n-Bu4N)[Fe(Tripyrrole)(Cl)].1.5Cyclohexane 0.5H2O
• Formula: C52 H87 Cl Fe N4 O3.5
• Calculated formula: C52 H86 Cl Fe N4 O3.495
• Title of publication: Formation and Isolation of an Iron-Tripyrrole Complex from Heme Degradation
• Authors of publication: Sankar Prasad Rath; Marilyn M. Olmstead; Lechoslaw Latos-Grażyński; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12678 - 12679
• a: 33.341 ± 0.006 Å
• b: 14.642 ± 0.003 Å
• c: 21.305 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10401 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1609
• Residual factor for significantly intense reflections: 0.1105
• Weighted residual factors for significantly intense reflections: 0.2769
• Weighted residual factors for all reflections included in the refinement: 0.3049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No