Information card for entry 7127713

Structure parameters

• Formula: C77 H72 B3 F15 N4 O
• Calculated formula: C77 H72 B3 F15 N4 O
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B](O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.N1N2[C@]3(C(=C(C=C([C@H]3B1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C)C)c1c(c(ccc1)c1c(cc(cc1C)C)C)[B]2=C1N(C(=C(N1C(C)C)C)C)C(C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B](O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.N1N2[C@@]3(C(=C(C=C([C@@H]3B1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C)C)c1c(c(ccc1)c1c(cc(cc1C)C)C)[B]2=C1N(C(=C(N1C(C)C)C)C)C(C)C)C
• Title of publication: Incorporation of H₂O and CO₂ into a BN-embedded 3<i>aH</i>-3<i>a</i>¹<i>H</i>-acephenanthrylene derivative.
• Authors of publication: Guo, Rui; Jiang, Jingxing; Ke, Zhuofeng; Tung, Chen-Ho; Kong, Lingbing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1226 - 1229
• a: 11.1752 ± 0.0004 Å
• b: 14.786 ± 0.0005 Å
• c: 21.3743 ± 0.0007 Å
• α: 81.94 ± 0.003°
• β: 77.947 ± 0.003°
• γ: 88.914 ± 0.003°
• Cell volume: 3419.6 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No