Information card for entry 2227434

Structure parameters

• Chemical name: 4,5,6,7,8,9-Hexahydro-2<i>H</i>-cycloocta[<i>c</i>]pyrazol-1-ium-3-olate
• Formula: C9 H14 N2 O
• Calculated formula: C9 H14 N2 O
• SMILES: O=C1NNC2CCCCCCC1=2
• Title of publication: 4,5,6,7,8,9-Hexahydro-2<i>H</i>-cycloocta[<i>c</i>]pyrazol-1-ium-3-olate
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3019
• a: 12.8078 ± 0.0002 Å
• b: 6.7758 ± 0.0001 Å
• c: 10.7096 ± 0.0002 Å
• α: 90°
• β: 111.62 ± 0.001°
• γ: 90°
• Cell volume: 864.03 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes