Information card for entry 4314009

Structure parameters

• Chemical name: Fe(1)(OEP)(CS)(1-MeIm)
• Formula: C41 H50 Fe N6 S
• Calculated formula: C41 H50 Fe N6 S
• SMILES: [Fe]123(C#[S])([n]4c5=Cc6n3c(c(c6CC)CC)C=c3[n]2c(c(c3CC)CC)C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)[n]1ccn(C)c1
• Title of publication: Effect of the Sixth Axial Ligand in CS-Ligated Iron(II)octaethylporphyrinates: Structural and Mössbauer Studies
• Authors of publication: Changsheng Cao; S. Dahal; Mayou Shang; Alicia M. Beatty; Wendy Hibbs; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5202 - 5210
• a: 9.5906 ± 0.0005 Å
• b: 16.704 ± 0.004 Å
• c: 23.1417 ± 0.0006 Å
• α: 90°
• β: 100.453 ± 0.007°
• γ: 90°
• Cell volume: 3645.8 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0987
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No