Information card for entry 7132665

Structure parameters

• Formula: C38 H20 Fe N6
• Calculated formula: C38 H20 Fe N6
• Title of publication: Diamond lattice in single-component molecular crystals comprising tetrabenzoporphyrin neutral radicals.
• Authors of publication: Mine, Kosuke; Arae, Sachie; Murakawa, Hiroshi; Tsuchiizu, Masahisa; Hanasaki, Noriaki; Matsuda, Masaki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 22
• Pages of publication: 3019 - 3022
• a: 13.7275 ± 0.0003 Å
• b: 13.7275 ± 0.0003 Å
• c: 14.5027 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2732.95 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No