Information card for entry 7102297

Structure parameters

• Formula: C22 H15 N5
• Calculated formula: C22 H15 N5
• SMILES: N#CC(=CC(c1ccc(N(C)C)cc1)=C1C=CC(C=C1)=C(C#N)C#N)C#N
• Title of publication: A novel reaction of 7,7,8,8-tetracyanoquinodimethane (TCNQ): charge-transfer chromophores by [2 + 2] cycloaddition with alkynes.
• Authors of publication: Kivala, Milan; Boudon, Corinne; Gisselbrecht, Jean-Paul; Seiler, Paul; Gross, Maurice; Diederich, François
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 45
• Pages of publication: 4731 - 4733
• a: 8.868 ± 0.0013 Å
• b: 9.2552 ± 0.0014 Å
• c: 11.7022 ± 0.0014 Å
• α: 101.406 ± 0.002°
• β: 93.315 ± 0.012°
• γ: 94.983 ± 0.002°
• Cell volume: 935.2 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No