Information card for entry 4314668

Structure parameters

• Formula: C72 H78 Cl Fe N6 Na O10 S
• Calculated formula: C71.94 H77.95 Cl0.99 Fe N6 Na O10 S
• Title of publication: Hydrosulfide (HS-) Coordination in Iron Porphyrinates
• Authors of publication: Jeffrey W. Pavlik; Bruce C. Noll; Allen G. Oliver; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1017 - 1026
• a: 12.3987 ± 0.0005 Å
• b: 25.3197 ± 0.001 Å
• c: 21.745 ± 0.0008 Å
• α: 90°
• β: 95.392 ± 0.002°
• γ: 90°
• Cell volume: 6796.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0922
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No