Information card for entry 7703241

Structure parameters

• Formula: C96 H60 Cl4 Fe2 N8 P
• Calculated formula: C96 H60 Cl4 Fe2 N8 P
• Title of publication: Intermolecular interactions of tetrabenzoporphyrin- and phthalocyanine-based charge-transfer complexes.
• Authors of publication: Nishi, Miki; Hayata, Yuki; Hoshino, Norihisa; Hanasaki, Noriaki; Akutagawa, Tomoyuki; Matsuda, Masaki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 48
• Pages of publication: 17723 - 17728
• a: 21.8277 ± 0.0004 Å
• b: 21.8277 ± 0.0004 Å
• c: 7.6152 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3628.25 ± 0.11 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.588
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No