Information card for entry 2016754

Structure parameters

• Chemical name: 6,7-dicyanodipyrido[f,h]quinoxalin-1-ium chloride dihydrate
• Formula: C16 H11 Cl N6 O2
• Calculated formula: C16 H11 Cl N6 O2
• SMILES: n1cccc2c3c(c4ccc[nH+]c4c12)nc(c(n3)C#N)C#N.[Cl-].O.O
• 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: 13.9417 ± 0.0004 Å
• b: 12.0846 ± 0.0004 Å
• c: 9.635 ± 0.0003 Å
• α: 90°
• β: 100.452 ± 0.002°
• γ: 90°
• Cell volume: 1596.37 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1146
• 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