Information card for entry 7018263

Structure parameters

• Common name: Corrphycene
• Formula: C42 H54 Cl Fe N6 O4
• Calculated formula: C42 H54 Cl Fe N6 O4
• SMILES: [Fe]123(n4c5c(c(c4c4[n]1c(c(c4C)CC)=Cc1n2c(c(c1C)CC)C=Cc1[n]3c(c(c1CC)C)=C5)C)CC)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Unusual electronic structure of bis-isocyanide complexes of iron(iii) porphyrinoids.
• Authors of publication: Ohgo, Yoshiki; Neya, Saburo; Hashizume, Daisuke; Ozeki, Tomoji; Nakamura, Mikio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 3126 - 3129
• a: 44.698 ± 0.008 Å
• b: 43.079 ± 0.007 Å
• c: 8.486 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16340 ± 4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.68878 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No