Information card for entry 1519475

Structure parameters

• Formula: C19 H19 N5 O2
• Calculated formula: C19 H19 N5 O2
• SMILES: O=C1N(C(=O)C[C@@]21N1[C@@H](N(CC1)Cc1ccccc1)[C@H]([C@@H]2C#N)C#N)C.O=C1N(C(=O)C[C@]21N1[C@H](N(CC1)Cc1ccccc1)[C@@H]([C@H]2C#N)C#N)C
• Title of publication: C19H19N5O2
• Authors of publication: Jones, Ray C.F.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 942
• a: 15.0361 ± 0.0005 Å
• b: 11.7861 ± 0.0003 Å
• c: 10.4725 ± 0.0002 Å
• α: 90°
• β: 100.528 ± 0.001°
• γ: 90°
• Cell volume: 1824.66 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No