Information card for entry 1519508

Structure parameters

• Formula: C18 H20 N4 O2
• Calculated formula: C18 H20 N4 O2
• SMILES: O(C(=O)[C@H]1N2CCN([C@@H]2[C@@H]([C@H]1C#N)C#N)Cc1ccccc1)CC.O(C(=O)[C@@H]1N2CCN([C@H]2[C@H]([C@@H]1C#N)C#N)Cc1ccccc1)CC
• Title of publication: C18H20N4O2
• 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: 940
• a: 10.6683 ± 0.0003 Å
• b: 10.8869 ± 0.0003 Å
• c: 29.919 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3474.93 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No