Information card for entry 7133070

Structure parameters

• Formula: C107 H97 Cl3 O4
• Calculated formula: C107 H97 Cl3 O4
• SMILES: ClC(Cl)Cl.O(c1cc(c(c2cc3c(c4ccc5c6c(c7c(c8c9c(c%10c(cc9c9c(C)cc(OCCCC)cc9C)cccc%10)ccc68)c6c(c8c(cc6c6c(cc(OCCCC)cc6C)C)cccc8)cc7)c6c(c7c(c8c(cc7c7c(cc(OCCCC)cc7C)C)cccc8)cc6)c5c24)cccc3)c(c1)C)C)CCCC
• Title of publication: Synthesis of sterically congested double helicene by alkyne cycloisomerization.
• Authors of publication: Hirano, Junichiro; Miyoshi, Sayaka; Yashima, Eiji; Ikai, Tomoyuki; Shinokubo, Hiroshi; Fukui, Norihito
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 47
• Pages of publication: 6035 - 6038
• a: 10.8817 ± 0.0003 Å
• b: 15.6992 ± 0.0004 Å
• c: 25.2074 ± 0.0006 Å
• α: 92.731 ± 0.002°
• β: 92.591 ± 0.002°
• γ: 108.886 ± 0.002°
• Cell volume: 4061.44 ± 0.19 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.1577
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No