Information card for entry 1566964

Structure parameters

• Formula: C27 H24.75 N3 O7.88
• Calculated formula: C27 H15 N3 O7.875
• 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: 12.826 ± 0.003 Å
• b: 28.416 ± 0.006 Å
• c: 27.47 ± 0.005 Å
• α: 90°
• β: 101.61 ± 0.03°
• γ: 90°
• Cell volume: 9807 ± 4 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: 0.2453
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.2516
• Weighted residual factors for all reflections included in the refinement: 0.348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No