Information card for entry 7123342

Structure parameters

• Common name: Y@C2v(9)-C82 Ni(OEP) 2(C6H6)
• Chemical name: Y@C2v(9)-C82 Ni(OEP) 2(C6H6)
• Formula: C130 H56 N4 Ni Y
• Calculated formula: C130 H56 N4 Ni Y0.9998
• Title of publication: Intermolecular packing and charge transfer in metallofullerene/porphyrin cocrystals
• Authors of publication: Lu, Xing; Bao, Lipiao; Wang, Bingzhe; Yu, Pengyuan; Huang, Chenli; Pan, Changwang; Fang, Hongyun; Akasaka, Takeshi; Guldi, Dirk M.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 25.3135 ± 0.0005 Å
• b: 15.1618 ± 0.0004 Å
• c: 19.8648 ± 0.0005 Å
• α: 90°
• β: 95.035 ± 0.001°
• γ: 90°
• Cell volume: 7594.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.6525 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No