Information card for entry 7018264

Structure parameters

• Common name: Porphycene
• Formula: C42 H54 Cl Fe N6 O4
• Calculated formula: C42 H54 Cl Fe N6 O4
• 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: 19.281 ± 0.006 Å
• b: 16.711 ± 0.005 Å
• c: 7.302 ± 0.002 Å
• α: 90°
• β: 110.917 ± 0.004°
• γ: 90°
• Cell volume: 2197.7 ± 1.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No