Information card for entry 1520399

Structure parameters

• Formula: C10 H6 F N3 O
• Calculated formula: C10 H6 F N3 O
• SMILES: c1(ccc(cc1)c1nc(c(N)o1)C#N)F
• Title of publication: C10H6FN3O
• Authors of publication: Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 705
• a: 8.1049 ± 0.0002 Å
• b: 6.1023 ± 0.0002 Å
• c: 17.6777 ± 0.0005 Å
• α: 90°
• β: 92.219 ± 0.002°
• γ: 90°
• Cell volume: 873.66 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No