Information card for entry 2223477

Structure parameters

• Common name: Pyridine-3-carbonitrile–chloranilic acid (2/1) acetonitrile disolvate
• Chemical name: Pyridine-3-carbonitrile–chloranilic acid–acetonitrile (2/1/2)
• Formula: C22 H16 Cl2 N6 O4
• Calculated formula: C22 H16 Cl2 N6 O4
• SMILES: OC1=C(Cl)C(=O)C(=C(C1=O)Cl)O.N#Cc1cccnc1.N#Cc1cccnc1.CC#N.CC#N
• Title of publication: Pyridine-3-carbonitrile–chloranilic acid–acetonitrile (2/1/2)
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2467
• a: 3.91269 ± 0.00016 Å
• b: 10.8937 ± 0.0009 Å
• c: 13.5966 ± 0.0005 Å
• α: 105.302 ± 0.004°
• β: 90.0058 ± 0.0014°
• γ: 90.847 ± 0.005°
• Cell volume: 558.93 ± 0.06 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes