Information card for entry 1554002

Structure parameters

• Formula: C16 H24 N5 O
• Calculated formula: C16 H24 N5 O
• SMILES: N1(N=C([N]N(C1=O)C(C)C)c1ccc(N(C)C)cc1)C(C)C
• Title of publication: Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for Molecular Switches.
• Authors of publication: Haller, Benjamin C.; Chambers, Dallas; Cheng, Ran; Chemistruck, Victoria; Hom, Timothy F.; Li, Zhengzheng; Nguyen, Jeffrey; Ichimura, Andrew; Brook, David J. R.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 43
• Pages of publication: 10750 - 10760
• a: 5.89 ± 0.003 Å
• b: 14.574 ± 0.007 Å
• c: 19.326 ± 0.01 Å
• α: 90°
• β: 93.463 ± 0.008°
• γ: 90°
• Cell volume: 1655.9 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1059
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No