Information card for entry 2009613

Structure parameters

• Formula: C7 H13 N3 O
• Calculated formula: C7 H13 N3 O
• SMILES: NC(=O)NN=C1CCCCC1
• Title of publication: Cyclohexanone semicarbazone and 4-<i>tert</i>-butylcyclohexanone semicarbazone
• Authors of publication: Di Maio, G.; Li, S.; Portalone, G.; Zhou, K.; Marciante, C.; Spagna, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 635 - 638
• a: 7.346 ± 0.001 Å
• b: 10.632 ± 0.001 Å
• c: 11.986 ± 0.001 Å
• α: 64.85 ± 0.01°
• β: 88.31 ± 0.01°
• γ: 89.31 ± 0.01°
• Cell volume: 847.02 ± 0.17 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for significantly intense reflections: 0.1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No