Information card for entry 1565978

Structure parameters

• Common name: tetraepoxyoctabenzo[20]cyclacene-C60
• Formula: C214 H136 Cl4 O4
• Calculated formula: C214 H136 Cl4 O4
• SMILES: c12c3[C@@H]4O[C@H]1c1cc5cc6c7cc(C(C)(C)C)cc8c9c(c%10c(c78)c(c6cc5cc41)cc(c%10)C(C)(C)C)[C@@H]1O[C@H]9c4c1cc1c(c4)cc4c5cc(C(C)(C)C)cc6c7c([C@H]8c9c([C@@H]7O8)cc7c(c9)cc8c(c7)c7c9c(c%10c(c%11cc(cc8c9%11)C(C)(C)C)[C@@H]8O[C@H]%10c9c8cc8c(c9)cc9c(c8)c8cc(C(C)(C)C)cc3c8c3c9cc(cc23)C(C)(C)C)cc(c7)C(C)(C)C)c2c(c56)c(c4c1)cc(c2)C(C)(C)C.c12c3c4c5c6C7c8c9c%10c%11c%12c%13c%14c%15c%11c%11c%16c%10C7c7c%16c%10c(c3c57)c3c5c%10c%11c%15c7c5c5c(c13)c1c2c2c4c3c6c8c4c6c3c2c2c1c1c3c2c6c(c4c9%12)c%13c3c%14c7c51.c1(ccccc1)C.ClCCCl.c1(ccccc1)C.ClCCCl
• Title of publication: Synthesis, aromatization and cavitates of an oxanorbornene-fused dibenzo[de,qr]tetracene nanobox
• Authors of publication: Chen, Han; Xia, Zeming; Miao, Qian
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2280 - 2285
• a: 16.922 ± 0.0015 Å
• b: 17.1293 ± 0.0018 Å
• c: 27.104 ± 0.003 Å
• α: 90°
• β: 100.952 ± 0.004°
• γ: 90°
• Cell volume: 7713.3 ± 1.4 ų
• Cell temperature: 162 ± 2 K
• Ambient diffraction temperature: 162 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.262
• Residual factor for significantly intense reflections: 0.1808
• Weighted residual factors for significantly intense reflections: 0.4293
• Weighted residual factors for all reflections included in the refinement: 0.4849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No