Information card for entry 2209971

Structure parameters

• Chemical name: Ammonium dicyano(cyanoacetyl)methanide
• Formula: C6 H6 N4 O
• Calculated formula: C6 H6 N4 O
• SMILES: [O-]C(CC#N)=C(C#N)C#N.[NH4+]
• Title of publication: Ammonium dicyano(cyanoacetyl)methanide: one condensation product of malononitrile
• Authors of publication: Oliveira, Vanessa E. de; Diniz, Renata; Rodrigues, Bernardo L.; Oliveira, Luiz Fernando C. de
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3358 - o3360
• a: 8.3642 ± 0.0006 Å
• b: 12.0104 ± 0.0009 Å
• c: 7.6033 ± 0.0004 Å
• α: 90°
• β: 101.79 ± 0.004°
• γ: 90°
• Cell volume: 747.69 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1123
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections: 0.944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes