Information card for entry 4336562

Structure parameters

• Formula: C82 H76 Fe N8
• Calculated formula: C82 H76 Fe N8
• SMILES: c12C(=c3n4c(=C(c5ccc6=C(c7c(cc(cc7C)C)C)c7n8[Fe]4([n]2c(=C(c8cc7)c2c(cc(cc2C)C)C)cc1)([n]56)([n]1cn(cc1)C)[n]1cn(cc1)C)c1c(C)cc(cc1C)C)cc3)c1c(cc(cc1C)C)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Studies of Iron(III) Porphyrinates Containing Silanethiolate Ligands
• Authors of publication: Daniel J. Meininger; Jonathan D. Caranto; Hadi D. Arman; Zachary J. Tonzetich
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12468 - 12476
• a: 23.0929 ± 0.0016 Å
• b: 14.8314 ± 0.001 Å
• c: 19.2077 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6578.6 ± 0.7 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No