Information card for entry 4510364

Structure parameters

• Common name: (Me4N)(ccnom)
• Chemical name: Tetramethylammonium carbamoylcyanonitrosomethanide
• Formula: C7 H14 N4 O3
• Calculated formula: C7 H14 N4 O3
• SMILES: [N+](C)(C)(C)C.N(=O)(=O)/C(C#N)=C(/[O-])N
• Title of publication: Anion‒Anion Interactions in the Crystal Packing of Functionalized Methanide Anions: An Experimental and Computational Study
• Authors of publication: Chesman, Anthony S. R.; Hodgson, Jennifer L.; Izgorodina, Ekaterina I.; Urbatsch, Aron; Turner, David R.; Deacon, Glen B.; Batten, Stuart R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1922
• a: 7.4023 ± 0.0003 Å
• b: 17.2639 ± 0.0008 Å
• c: 8.3753 ± 0.0004 Å
• α: 90°
• β: 95.899 ± 0.002°
• γ: 90°
• Cell volume: 1064.63 ± 0.08 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No