Information card for entry 4134119

Structure parameters

• Formula: C51 H52 Cl3 N
• Calculated formula: C51 H52 Cl3 N
• SMILES: c12cc3c4cc1C=Cc1c(cc5C(c6cc7c(cc6C=Cc5c1)C=Cc1cc(c(cc1C7CCC)C3CCC)C=C4)CCC)C2CCC.CC#N.ClC(Cl)Cl
• Title of publication: Hydrocarbon Belts with Truncated Cone Structures.
• Authors of publication: Zhang, Qian; Zhang, Yan-E; Tong, Shuo; Wang, Mei-Xiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 3
• Pages of publication: 1196 - 1199
• a: 14.2903 ± 0.0005 Å
• b: 17.0847 ± 0.0004 Å
• c: 17.5892 ± 0.0005 Å
• α: 90°
• β: 97.972 ± 0.003°
• γ: 90°
• Cell volume: 4252.8 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.1252
• Weighted residual factors for significantly intense reflections: 0.3612
• Weighted residual factors for all reflections included in the refinement: 0.3981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.471
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No