Information card for entry 4318482

Structure parameters

• Common name: corrphycene
• Chemical name: Bromo[(2,7,12,17-tetraethyl-3,6,11,18- tetramethylcorrphycenato)iron(III)]
• Formula: C33 H37 Br Cl3 Fe N4
• Calculated formula: C33 H37 Br Cl3 Fe N4
• SMILES: Br[Fe]123n4c5c(c(c4c4n1c(c(c4C)CC)C=c1[n]2c(c(c1C)CC)C=Cc1[n]3c(c(c1CC)C)=C5)C)CC.ClC(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: 11.1544 ± 0.0009 Å
• b: 12.2744 ± 0.0009 Å
• c: 12.593 ± 0.0013 Å
• α: 84.862 ± 0.006°
• β: 89.61 ± 0.008°
• γ: 74.1 ± 0.002°
• Cell volume: 1651.2 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No