Information card for entry 1556934

Structure parameters

• Common name: Ti3C3@Ih(7)-C80 Ni(OEP)
• Chemical name: Ti3C3@Ih(7)-C80 Ni(OEP)
• Formula: C131 H56 N4 Ni Ti3
• Calculated formula: C131 H56 N4 Ni Ti2.9958
• Title of publication: Trapping an unprecedented Ti3C3 unit inside the icosahedral C80 fullerene: a crystallographic survey
• Authors of publication: Yu, Pengyuan; Shen, Wangqiang; Bao, Lipiao; Pan, Changwang; Slanina, Zdenek; Lu, Xing
• Journal of publication: Chemical Science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 47
• Pages of publication: 10925
• a: 25.0964 ± 0.0009 Å
• b: 15.1544 ± 0.0005 Å
• c: 19.7269 ± 0.0007 Å
• α: 90°
• β: 95.336 ± 0.001°
• γ: 90°
• Cell volume: 7470 ± 0.5 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: 0.1232
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2972
• Weighted residual factors for all reflections included in the refinement: 0.3105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.6525 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No