Information card for entry 1520417

Structure parameters

• Formula: C16 H23 N4 O
• Calculated formula: C16 H23 N4 O
• SMILES: O=C(N1CCN(c2ncc(N)cc2)CC1)C1CCCCC1
• Title of publication: C16H23N4O
• Authors of publication: Spencer, John; Patel, Hiren; Callear, Samantha K.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 646
• a: 10.5278 ± 0.0005 Å
• b: 5.3937 ± 0.0002 Å
• c: 27.1476 ± 0.0014 Å
• α: 90°
• β: 94.292 ± 0.002°
• γ: 90°
• Cell volume: 1537.22 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No