Information card for entry 7116643

Structure parameters

• Chemical name: BN-Coronene
• Formula: C42 H36 B3 N3 O6
• Calculated formula: C42 H36 B3 N3 O6
• SMILES: O(c1c(OC)c2B(Nc3c4c5c6c(NB(c5c(c3OC)OC)c3ccccc3)c(c(OC)c3B(Nc1c(c63)c24)c1ccccc1)OC)c1ccccc1)C
• Title of publication: Synthesis, structure and properties of C3-symmetric heterosuperbenzene with three BN units
• Authors of publication: Xiao-Ye Wang; Fang-Dong Zhuang; Xin-Chang Wang; Xiao-Yu Cao; Jie-Yu Wang; Jian Pei
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4368
• a: 7.3418 ± 0.0002 Å
• b: 15.788 ± 0.0005 Å
• c: 31.0079 ± 0.0008 Å
• α: 83.135 ± 0.002°
• β: 87.475 ± 0.002°
• γ: 89.797 ± 0.002°
• Cell volume: 3564.96 ± 0.18 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No