Information card for entry 7121269

Structure parameters

• Formula: C69 H64 N4
• Calculated formula: C69 H64 N4
• SMILES: N(c1ccc(C(=C2c3c(cccc3)C(c3c2cccc3)=C2c3ccccc3C(c3ccccc23)=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1)(C)C.c1ccccc1C
• 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: 12.4719 ± 0.0005 Å
• b: 16.0534 ± 0.0008 Å
• c: 17.5659 ± 0.0008 Å
• α: 95.63 ± 0.002°
• β: 96.899 ± 0.002°
• γ: 112.346 ± 0.002°
• Cell volume: 3189.5 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130.02 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1868
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.2689
• Weighted residual factors for all reflections included in the refinement: 0.3167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No