Information card for entry 4032768

Structure parameters

• Formula: C56 H72 O6
• Calculated formula: C56 H72 O6
• SMILES: c1(cc2c(cc1)c(c(cc2)OCCCC)Cc1c2c(ccc1OCCCC)c(Cc1c3c(cc(cc3)OCCCC)ccc1OCCCC)c(OCCCC)cc2)OCCCC
• Title of publication: Regioselective Synthesis of Methylene-Bridged Naphthalene Oligomers and Their Host-Guest Chemistry.
• Authors of publication: Pan, San-Jiang; Ye, Gang; Jia, Fei; He, Zhenfeng; Ke, Hua; Yao, Huan; Fan, Zhi; Jiang, Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9570 - 9575
• a: 18.2454 ± 0.0008 Å
• b: 7.4219 ± 0.0003 Å
• c: 18.7073 ± 0.0007 Å
• α: 90°
• β: 114.262 ± 0.002°
• γ: 90°
• Cell volume: 2309.51 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.087
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No