Information card for entry 4107737

Structure parameters

• Formula: C18 H29 N O
• Calculated formula: C18 H29 N O
• SMILES: N(=C1\C(=O)C(=CC(=C1)C(C)(C)C)C(C)(C)C)/C(C)(C)C
• Title of publication: Isolation and Characterization of a Neutral Imino-semiquinone Radical
• Authors of publication: Shawn M. Carter; Allyson Sia; Michael J. Shaw; Alan F. Heyduk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5838 - 5839
• a: 17.5624 ± 0.0019 Å
• b: 17.986 ± 0.002 Å
• c: 11.7992 ± 0.0012 Å
• α: 90°
• β: 108.469 ± 0.002°
• γ: 90°
• Cell volume: 3535.1 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No