Information card for entry 2020586

Structure parameters

• Chemical name: Isobutylammonium 7-oxocyclohepta-1,3,5-trien-1-olate
• Formula: C11 H17 N O2
• Calculated formula: C11 H17 N O2
• SMILES: [O-]C1=CC=CC=CC1=O.[NH3+]CC(C)C
• Title of publication: The tropolone‒isobutylamine complex: a hydrogen-bonded troponoid without dominant π‒π interactions
• Authors of publication: Vealey, Zachary N.; Mercado, Brandon Q.; Vaccaro, Patrick H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 730 - 737
• a: 6.577 ± 0.0002 Å
• b: 9.5518 ± 0.0003 Å
• c: 17.8425 ± 0.0013 Å
• α: 90°
• β: 96.026 ± 0.005°
• γ: 90°
• Cell volume: 1114.71 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes