Information card for entry 7206887

Structure parameters

• Formula: C7 H11 N3 O
• Calculated formula: C7 H11 N3 O
• SMILES: c1n(cc[n+]1CC)C.C(#N)[O-]
• Title of publication: Novel ionic liquids and plastic crystals utilizing the cyanate anion
• Authors of publication: Janikowski, Judith; Forsyth, Craig; MacFarlane, Douglas R.; Pringle, Jennifer M.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 48
• Pages of publication: 19219
• a: 7.554 ± 0.0009 Å
• b: 6.4305 ± 0.001 Å
• c: 8.6265 ± 0.0011 Å
• α: 90°
• β: 107.468 ± 0.014°
• γ: 90°
• Cell volume: 399.72 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No