Information card for entry 1566962

Structure parameters

• Common name: 4,10_N2PXX
• Formula: C18 H8 N2 O2
• Calculated formula: C18 H8 N2 O2
• 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: 11.589 ± 0.003 Å
• b: 3.7599 ± 0.0012 Å
• c: 14.384 ± 0.003 Å
• α: 90°
• β: 112.54 ± 0.03°
• γ: 90°
• Cell volume: 578.9 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2405
• Weighted residual factors for all reflections included in the refinement: 0.2993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No