Information card for entry 1515920

Structure parameters

• Formula: C31 H26 B2 F8 N2 O
• Calculated formula: C31 H26 B2 F8 N2 O
• SMILES: [o+]1c(cc(cc1c1ccccc1)c1cc[n+](cc1)Cc1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• Title of publication: Computational and experimental evidence for the first direct spectroscopic detection of the pyrylogen neutral redox partner.
• Authors of publication: El-Idreesy, Tamer T; Clennan, Edward L.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2010
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 796 - 800
• a: 30.0651 ± 0.0005 Å
• b: 13.6116 ± 0.0002 Å
• c: 15.4512 ± 0.0002 Å
• α: 90°
• β: 114.351 ± 0.001°
• γ: 90°
• Cell volume: 5760.63 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No