Information card for entry 4318483

Structure parameters

• Common name: corrphycene
• Chemical name: Chloro[(2,7,12,17-tetraethyl-3,6,11,18- tetramethylcorrphycenato)iron(III)]
• Formula: C33 H37 Cl4 Fe N4
• Calculated formula: C33 H37 Cl4 Fe N4
• SMILES: [Fe]123(Cl)n4c5c(c(c4c4n1c(c(c4C)CC)C=c1[n]2c(c(c1C)CC)C=Cc1[n]3c(c(c1CC)C)=C5)C)CC.C(Cl)(Cl)Cl
• Title of publication: Molecular Structures of Five-Coordinated Halide Ligated Iron(III) Porphyrin, Porphycene, and Corrphycene Complexes
• Authors of publication: Yoshiki Ohgo; Saburo Neya; Takahisa Ikeue; Masashi Takahashi; Masuo Takeda; Noriaki Funasaki; Mikio Nakamura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4627 - 4629
• a: 11.1055 ± 0.0013 Å
• b: 12.2604 ± 0.0003 Å
• c: 12.4111 ± 0.0004 Å
• α: 84.318 ± 0.001°
• β: 88.742 ± 0.002°
• γ: 74.637 ± 0.006°
• Cell volume: 1621.5 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No