Information card for entry 1565979

Structure parameters

• Common name: Octa(t-butyl)-tetraepoxyoctabenzo[20]cyclacene 5(C2H4Cl2) 2(CH2Cl2)
• Formula: C148 H128 Cl14 O4
• Calculated formula: C148 H128 Cl14 O4
• SMILES: [C@@H]12c3c4[C@@H](O1)c1c5c6c7c(c8c(cc9cc%10[C@H]%11O[C@H](c%12c%13c%14c(c%15c(cc%16cc%17[C@@H]%18c%19c%20c%21c(c%22c(cc%23cc%24[C@H]%25c%26c%27c%28c%29c(c%30c(cc(c3)c(c4)c%30)c%28cc(c%27)C(C)(C)C)cc(cc%29c%26[C@@H](c%24cc%23c%22)O%25)C(C)(C)C)c3c%21c(cc(c3)C(C)(C)C)c%19[C@H](c%17cc%16c%15)O%18)cc(c%20)C(C)(C)C)c3c%14c(cc(c3)C(C)(C)C)c%11%12)cc(c%13)C(C)(C)C)c%10cc9c8)c6cc(c5)C(C)(C)C)cc(cc7c21)C(C)(C)C.C(CCl)Cl.C(Cl)Cl.C(Cl)CCl.ClCCCl.C(CCl)Cl.C(Cl)Cl.C(CCl)Cl
• 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: 14.1531 ± 0.0019 Å
• b: 17.009 ± 0.003 Å
• c: 17.275 ± 0.003 Å
• α: 93.079 ± 0.007°
• β: 100.115 ± 0.006°
• γ: 110.482 ± 0.006°
• Cell volume: 3805.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2505
• Residual factor for significantly intense reflections: 0.1526
• Weighted residual factors for significantly intense reflections: 0.3946
• Weighted residual factors for all reflections included in the refinement: 0.4518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.365
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No