Information card for entry 7158567

Structure parameters

• Chemical name: 8-Iodo-7-phenylpyreno[1,2-f]quinoxaline
• Formula: C28 H15 I N2
• Calculated formula: C28 H15 I N2
• SMILES: Ic1c(c2c(c3nccnc13)c1ccc3cccc4ccc(c2)c1c34)c1ccccc1
• 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: 47.1826 ± 0.0003 Å
• b: 6.90335 ± 0.00005 Å
• c: 24.948 ± 0.0002 Å
• α: 90°
• β: 103.474 ± 0.0008°
• γ: 90°
• Cell volume: 7902.35 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No