Information card for entry 7204173

Structure parameters

• Formula: C108 H54 O6
• Calculated formula: C76 H54 O6
• SMILES: c1(c2cc3cc(ccc3c1COCc1c(O)c(c3c(c1)cc(cc3)C(C)(C)C)COCc1c(O)c(c3c(c1)cc(cc3)C(C)(C)C)COC2)C(C)(C)C)O.c12c3c4c5c2c2c6c7c1c1c8c3c3c9c4c4c%10c5c5c2c2c6c6c%11c7c1c1c7c8c3c3c8c9c4c4c9c%10c5c5c2c2c6c6c%11c1c1c7c3c3c8c4c4c9c5c2c2c6c1c3c42.c1(c2cc3cc(ccc3c1COCc1c(O)c(c3c(c1)cc(cc3)C(C)(C)C)COCc1c(O)c(c3c(c1)cc(cc3)C(C)(C)C)COC2)C(C)(C)C)O
• Title of publication: Supramolecular complexation of [60]fullerene with hexahomotrioxacalix[3]naphthalenes: a new class of naphthalene-based calixarenes
• Authors of publication: Shehadeh Mizyed; Muhammad Ashram; David O. Miller; Paris E. Georghiou
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2001
• Journal issue: 10
• Pages of publication: 1916 - 1919
• a: 23.136 ± 0.002 Å
• b: 23.136 ± 0.002 Å
• c: 17.217 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7981.1 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2501
• Residual factor for significantly intense reflections: 0.154
• Weighted residual factors for significantly intense reflections: 0.406
• Weighted residual factors for all reflections included in the refinement: 0.4622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.471
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No