Information card for entry 4317900

Structure parameters

• Formula: C57 H41.5 Cl1.5 Fe N6
• Calculated formula: C57 H41.5 Cl1.5 Fe N6
• Title of publication: Structure of the Deoxymyoglobin Model [Fe(TPP)(2-MeHIm)] Reveals Unusual Porphyrin Core Distortions
• Authors of publication: Mary K. Ellison; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2173 - 2181
• a: 12.334 ± 0.003 Å
• b: 13.515 ± 0.006 Å
• c: 14.241 ± 0.007 Å
• α: 70.62 ± 0.03°
• β: 88.29 ± 0.02°
• γ: 88.24 ± 0.03°
• Cell volume: 2237.8 ± 1.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No