Information card for entry 1520411

Structure parameters

• Formula: C15 H15 F N4 O
• Calculated formula: C15 H15 F N4 O
• SMILES: c1ccnc(n1)N1CCN(CC1)C(=O)c1ccc(cc1)F
• Title of publication: C15H15FN4O
• 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: 635
• a: 6.1453 ± 0.0002 Å
• b: 7.8485 ± 0.0002 Å
• c: 27.6153 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.92 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No