Information card for entry 1520412

Structure parameters

• Formula: C14 H17 N5 O
• Calculated formula: C14 H17 N5 O
• SMILES: C1CN(CCN1c1ncccn1)C(=O)c1cccn1C
• Title of publication: C14H17N5O
• 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: 636
• a: 13.5783 ± 0.0007 Å
• b: 8.2142 ± 0.0004 Å
• c: 12.6554 ± 0.0005 Å
• α: 90°
• β: 103.051 ± 0.003°
• γ: 90°
• Cell volume: 1375.06 ± 0.11 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: 0.1455
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No