Information card for entry 2206238

Structure parameters

• Chemical name: Benzylammonium 2,4-bis(dicyanomethylene)-2,3-dihydroisoindolide
• Formula: C21 H14 N6
• Calculated formula: C21 H14 N6
• SMILES: C1(c2ccccc2C([N-]1)=C(C#N)C#N)=C(C#N)C#N.[NH3+]Cc1ccccc1
• Title of publication: Benzylammonium 2,4-bis(dicyanomethylene)-2,3-dihydroisoindolide
• Authors of publication: Conway, Shane P.; Pratt, Albert C.; Long, Conor; Howie, R. Alan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2258 - o2260
• a: 11.46 ± 0.02 Å
• b: 13.094 ± 0.005 Å
• c: 13.563 ± 0.009 Å
• α: 90°
• β: 114.22 ± 0.05°
• γ: 90°
• Cell volume: 1856 ± 4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No