Information card for entry 1520413

Structure parameters

• Formula: C13 H14 N4 O S
• Calculated formula: C13 H14 N4 O S
• SMILES: c1ccnc(n1)N1CCN(CC1)C(=O)c1cccs1
• Title of publication: C13H14N4OS
• 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: 637
• a: 6.2194 ± 0.0002 Å
• b: 7.6717 ± 0.0002 Å
• c: 13.7114 ± 0.0005 Å
• α: 90°
• β: 101.551 ± 0.002°
• γ: 90°
• Cell volume: 640.97 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No