Information card for entry 4126238

Structure parameters

• Common name: 1-OH
• Formula: C6 H5 N O3
• Calculated formula: C6 H5 N O3
• SMILES: Oc1c(N(=O)=O)cccc1
• Title of publication: CF2H, a Hydrogen Bond Donor.
• Authors of publication: Sessler, Chanan D.; Rahm, Martin; Becker, Sabine; Goldberg, Jacob M.; Wang, Fang; Lippard, Stephen J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 6.3511 ± 0.0006 Å
• b: 14.3305 ± 0.0014 Å
• c: 6.6757 ± 0.0006 Å
• α: 90°
• β: 103.348 ± 0.002°
• γ: 90°
• Cell volume: 591.17 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No