Information card for entry 2016391

Structure parameters

• Chemical name: dipyrido[f,h]quinoxaline-6,7-dicarbonitrile ethanol solvate
• Formula: C18 H12 N6 O
• Calculated formula: C18 H12 N6 O
• SMILES: n1cccc2c3c(c4cccnc4c12)nc(c(n3)C#N)C#N.CCO
• Title of publication: Remarkable π‒π stacking of dipyrido[<i>f</i>,<i>h</i>]quinoxaline-6,7-dicarbonitrile in its ethanol solvate
• Authors of publication: Leonid Kozlov; Janice M. Rubin-Preminger; Israel Goldberg
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o1 - o3
• a: 7.109 ± 0.0004 Å
• b: 10.2326 ± 0.0005 Å
• c: 11.1591 ± 0.0007 Å
• α: 93.2852 ± 0.0019°
• β: 102.938 ± 0.0018°
• γ: 90.964 ± 0.0018°
• Cell volume: 789.48 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes