Information card for entry 2237525

Structure parameters

• Chemical name: 2-[(Dimethylamino)methylidene]propanedinitrile
• Formula: C6 H7 N3
• Calculated formula: C6 H7 N3
• SMILES: C(=CN(C)C)(C#N)C#N
• Title of publication: 2-[(Dimethylamino)methylidene]propanedinitrile
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Patil, D. R.; Deshmukh, Madhukar B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o433
• a: 4.0368 ± 0.0003 Å
• b: 15.5642 ± 0.001 Å
• c: 10.85 ± 0.0007 Å
• α: 90°
• β: 97.488 ± 0.006°
• γ: 90°
• Cell volume: 675.89 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes