Information card for entry 1559093

Structure parameters

• Chemical name: (3<i>Z</i>,5<i>E</i>)-2-Amino-4,6-bis(pyridin-3-yl)hepta-1,3,5-triene-1,1,3-tricarbonitrile
• Formula: C20 H14 N6
• Calculated formula: C20 H14 N6
• SMILES: N#CC(=C(N)/C(=C(c1cccnc1)/C=C(C)/c1cccnc1)C#N)C#N
• Title of publication: (3<i>Z</i>,5<i>E</i>)-2-Amino-4,6-bis(pyridin-3-yl)hepta-1,3,5-triene-1,1,3-tricarbonitrile
• Authors of publication: Cai, Changting; Lin, Bicheng; Wu, Wenxuan; Zhu, Qingwei
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 9
• Pages of publication: x201246
• a: 8.4636 ± 0.0013 Å
• b: 9.8402 ± 0.0015 Å
• c: 22.701 ± 0.003 Å
• α: 90°
• β: 105.917 ± 0.005°
• γ: 90°
• Cell volume: 1818.1 ± 0.5 ų
• Cell temperature: 296.15 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: 0.0491
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes