Information card for entry 1520410

Structure parameters

• Formula: C10 H14 N4 O
• Calculated formula: C10 H14 N4 O
• SMILES: c1ccnc(n1)N1CCN(CC1)C(=O)C
• Title of publication: C10H14N4O
• 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: 634
• a: 15.1518 ± 0.0005 Å
• b: 6.1889 ± 0.0002 Å
• c: 11.279 ± 0.0003 Å
• α: 90°
• β: 109.004 ± 0.002°
• γ: 90°
• Cell volume: 1000.02 ± 0.05 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: 0.078
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No