Information card for entry 2202572

Structure parameters

• Chemical name: 2,7-dicyano-9-dicyanomethylene-4,5-dinitrofluorene‒benzonitrile (1/1)
• Formula: C25 H9 N7 O4
• Calculated formula: C25 H9 N7 O4
• SMILES: O=N(=O)c1cc(cc2C(=C(C#N)C#N)c3cc(cc(N(=O)=O)c3c12)C#N)C#N.N#Cc1ccccc1
• Title of publication: A 1:1 cocrystal of 2,7-dicyano-9-dicyanomethylene-4,5-dinitrofluorene and benzonitrile
• Authors of publication: Batsanov, Andrei S.; Perepichka, Dmitrii F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1318 - o1320
• a: 7.211 ± 0.001 Å
• b: 9.48 ± 0.002 Å
• c: 16.451 ± 0.003 Å
• α: 96.16 ± 0.01°
• β: 102.41 ± 0.01°
• γ: 105.3 ± 0.01°
• Cell volume: 1043.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.102
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes