Information card for entry 4032292

Structure parameters

• Formula: C41 H32 Cl2 I4 O2
• Calculated formula: C41 H32 Cl2 I4 O2
• SMILES: Ic1ccc([C@@H]2c3c(OC)c4c(c(OC)c3[C@@H](C=C2)c2ccc(I)cc2)[C@H](C=C[C@H]4c2ccc(I)cc2)c2ccc(I)cc2)cc1.ClCCl
• Title of publication: Synthesis of Partially Hydrogenated Cycloparaphenylenes with Bent and Fused Structures Bearing Armchair Carbon Nanotube-like Connections.
• Authors of publication: Huang, Changfeng; Li, Shuangjiang; Thakellapalli, Haresh; Farajidizaji, Behzad; Huang, Yiwei; Akhmedov, Novruz G.; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1166 - 1174
• a: 11.2972 ± 0.0006 Å
• b: 12.0856 ± 0.0006 Å
• c: 15.726 ± 0.0008 Å
• α: 105.336 ± 0.0014°
• β: 94.3058 ± 0.0015°
• γ: 105.11 ± 0.0014°
• Cell volume: 1975.03 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No