Information card for entry 1566960

Structure parameters

• Common name: 3,9_N2PXX
• Formula: C18 H12 N2 O4
• Calculated formula: C18 H12 N2 O4
• Title of publication: Customising excitation properties of polycyclic aromatic hydrocarbons by rational positional heteroatom doping: the peri-xanthenoxanthene (PXX) case
• Authors of publication: Valentini, Cataldo; Gowland, Duncan; Bezzu, C. Grazia; Romito, Deborah; Demitri, Nicola; Bonini, Nicola; Bonifazi, Davide
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 7.5646 ± 0.0006 Å
• b: 3.6755 ± 0.0003 Å
• c: 23.933 ± 0.002 Å
• α: 90°
• β: 95.995 ± 0.008°
• γ: 90°
• Cell volume: 661.79 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2203
• Weighted residual factors for all reflections included in the refinement: 0.2465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No