Information card for entry 1542937

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexamethylguanidinium 1,1,3,3-tetracyanoprop-2-en-1-ide
• Formula: C14 H19 N7
• Calculated formula: C14 H19 N7
• SMILES: N#C[C-](C=C(C#N)C#N)C#N.[N+](=C(N(C)C)N(C)C)(C)C
• Title of publication: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-Hexamethylguanidinium 1,1,3,3-tetracyanoprop-2-en-1-ide
• Authors of publication: Tiritiris, Ioannis; Kress, Ralf; Kantlehner, Willi
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160478
• a: 7.7705 ± 0.0005 Å
• b: 9.8189 ± 0.0006 Å
• c: 21.5478 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1644.05 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes