Information card for entry 7158566

Structure parameters

• Chemical name: 5-(p-Tolyl)naphtho[2,1-f]pyreno[2,1-h]quinoline
• Formula: C39 H23 Cl3 D N
• Calculated formula: C39 H23 Cl3 D N
• SMILES: n1cccc2c3cc(c4ccccc4c3c3c(c12)c1ccc2cccc4ccc(c3)c1c24)c1ccc(cc1)C.ClC(Cl)(Cl)[2H]
• Title of publication: Synthesis and crystal structure of pH-sensitive fluorescent pyrene-based double aza- and diaza[4]helicenes
• Authors of publication: Tonkoglazova, Daria; Oryabinskaya, Lyubov M.; Shcherbatykh, Aleksandr; Gulevskaya, Anna V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.9654 ± 0.0002 Å
• b: 10.8736 ± 0.0002 Å
• c: 14.6459 ± 0.0003 Å
• α: 100.434 ± 0.002°
• β: 109.813 ± 0.002°
• γ: 94.308 ± 0.002°
• Cell volume: 1452.32 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No