Information card for entry 2015077

Structure parameters

• Chemical name: 2-aminoethene-1,1,2-tricarbonitrile
• Formula: C5 H2 N4
• Calculated formula: C5 H2 N4
• SMILES: C(=C(/C#N)N)(/C#N)C#N
• Title of publication: The twofold interpenetrated three-connected three-dimensional (10,3)-net in 2-aminoethene-1,1,2-tricarbonitrile
• Authors of publication: Tafeenko, Viktor A.; Paseshnichenko, Ksenia A.; Ershov, Oleg V.; Eremkin, Andrey V.; Aslanov, Leonid A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o434 - o437
• a: 13.3146 ± 0.0008 Å
• b: 5.7488 ± 0.0004 Å
• c: 7.1774 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 549.38 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes