Information card for entry 7121268

Structure parameters

• Formula: C68 H64 Cl4 O12
• Calculated formula: C68 H64 Cl4 O12
• SMILES: c1(cc(cc(c1OC)OC)C(c1cc(OC)c(OC)c(OC)c1)=C1c2ccccc2C(=C2c3c(C(=C(c4cc(c(c(c4)OC)OC)OC)c4cc(OC)c(OC)c(OC)c4)c4c2cccc4)cccc3)c2ccccc12)OC.C(Cl)Cl.C(Cl)Cl
• Title of publication: Tetrabenzo-Chichibabin's hydrocarbons: substituent effects and unusual thermochromic and thermomagnetic behaviours.
• Authors of publication: Jiang, Chuanling; Bang, Yawen; Wang, Xinhao; Lu, Xuefeng; Lim, Zhenglong; Wei, Haipeng; El-Hankari, Samir; Wu, Jishan; Zeng, Zebing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 2389 - 2392
• a: 7.3362 ± 0.0017 Å
• b: 12.952 ± 0.003 Å
• c: 16.918 ± 0.004 Å
• α: 106.135 ± 0.005°
• β: 94.598 ± 0.005°
• γ: 100.939 ± 0.005°
• Cell volume: 1501 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0815
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No