Information card for entry 4314667

Structure parameters

• Common name: [Na(222)][Fe(OEP)(SH)]0.5C6H6
• Formula: C57 H84 Fe N6 Na O6 S6
• Calculated formula: C57 H84 Fe N6 Na O6 S
• SMILES: S[Fe]123n4c5c(CC)c(CC)c4C=c4[n]1c(c(CC)c4CC)C=c1n2c(c(c1CC)CC)=Cc1[n]3c(c(c1CC)CC)=C5.c1ccccc1.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[Na]2356781
• 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: 21.9682 ± 0.0004 Å
• b: 23.7269 ± 0.0004 Å
• c: 24.1203 ± 0.0006 Å
• α: 90°
• β: 116.676 ± 0.001°
• γ: 90°
• Cell volume: 11234.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No