Information card for entry 4132506

Structure parameters

• Formula: C26 H19 N O
• Calculated formula: C26 H19 N O
• SMILES: Oc1ccc(cc1c1ncccc1)Cc1c2ccccc2cc2ccccc12
• Title of publication: Activationless Multiple-Site Concerted Proton-Electron Tunneling.
• Authors of publication: Bowring, Miriam A.; Bradshaw, Liam R.; Parada, Giovanny A.; Pollock, Timothy P.; Fernández-Terán, Ricardo J; Kolmar, Scott S.; Mercado, Brandon Q.; Schlenker, Cody W.; Gamelin, Daniel R.; Mayer, James M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7449 - 7452
• a: 17.7003 ± 0.0008 Å
• b: 12.0897 ± 0.0006 Å
• c: 8.2601 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1767.59 ± 0.15 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No