Information card for entry 7132563

Structure parameters

• Formula: C83 H8 Cl24
• Calculated formula: C83 Cl24
• Title of publication: Non-classical (NC), heptagon-containing fullerenes obtained <i>via</i> chlorination-promoted cage transformations: C₇₆(NC2a)Cl₂₄ and C₇₆(NC2b)Cl₂₈.
• Authors of publication: Brotsman, Victor A.; Troyanov, Sergey I.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 7
• Pages of publication: 893 - 896
• a: 23.672 ± 0.001 Å
• b: 21.259 ± 0.001 Å
• c: 16.433 ± 0.001 Å
• α: 90°
• β: 131.763 ± 0.009°
• γ: 90°
• Cell volume: 6168.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.895 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No