Information card for entry 2016753

Structure parameters

• Chemical name: dipyrido[f,h]quinoxaline-6,7-dicarbonitrile
• Formula: C16 H6 N6
• Calculated formula: C16 H6 N6
• SMILES: n1cccc2c3c(c4cccnc4c12)nc(c(n3)C#N)C#N
• Title of publication: Hydrogen-bonding <i>versus</i> π‒π stacking interactions in dipyrido[<i>f</i>,<i>h</i>]quinoxaline-6,7-dicarbonitrile and 6,7-dicyanodipyrido[<i>f</i>,<i>h</i>]quinoxalin-1-ium chloride dihydrate
• Authors of publication: Kozlov, Leonid; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o498 - o501
• a: 15.015 ± 0.0014 Å
• b: 6.962 ± 0.0006 Å
• c: 24.5189 ± 0.0016 Å
• α: 90°
• β: 104.224 ± 0.005°
• γ: 90°
• Cell volume: 2484.5 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.137
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes