Information card for entry 4304890

Structure parameters

• Formula: C76 H82 Fe N14 O4
• Calculated formula: C76 H82 Fe N14 O4
• SMILES: [Fe]123([n]4c5=C(c6n3c(cc6)C(=c3[n]2c(cc3)C(=c2n1c(=C(c4cc5)c1c(NC(=O)C(C)(C)C)cccc1)cc2)c1c(NC(=O)C(C)(C)C)cccc1)c1c(NC(=O)C(C)(C)C)cccc1)c1c(NC(=O)C(C)(C)C)cccc1)([n]1cn(cc1)C)[n]1cn(cc1)C.n1cn(cc1)C
• Title of publication: Relative Axial Ligand Orientation in Bis(imidazole)iron(II) Porphyrinates: Are "Picket Fence" Derivatives Different?
• Authors of publication: Jianfeng Li; Smitha M. Nair; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3841 - 3850
• a: 13.2358 ± 0.0003 Å
• b: 19.2487 ± 0.0005 Å
• c: 27.4149 ± 0.0006 Å
• α: 90°
• β: 103.782 ± 0.001°
• γ: 90°
• Cell volume: 6783.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No