Information card for entry 1515921

Structure parameters

• Formula: C30 H31 B2 F8 N O7
• Calculated formula: C30 H31 B2 F8 N O7
• SMILES: [F-][B](F)(F)F.[F-][B](F)(F)F.CC(=O)O.CC(=O)O.CCOC(=O)C[n+]1ccc(c2cc([o+]c(c2)c2ccccc2)c2ccccc2)cc1
• 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: 8.7453 ± 0.0002 Å
• b: 14.2435 ± 0.0003 Å
• c: 14.7221 ± 0.0003 Å
• α: 118.767 ± 0.001°
• β: 91.692 ± 0.001°
• γ: 95.485 ± 0.001°
• Cell volume: 1594.15 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No