Information card for entry 4119412

Structure parameters

• Formula: C36.33333 H31.33333 Cl N7
• Calculated formula: C36.3333 H31.3333 Cl N7
• SMILES: ClC(Cl)Cl.N#CC1=C(C=C(C(=C(C#N)C#N)C(=C1c1ccc(N(C)C)cc1)C#N)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
• Title of publication: Expanding the Chemical Structure Space of Opto-Electronic Molecular Materials: Unprecedented Push-Pull Chromophores by Reaction of a Donor-Substituted Tetracyanofulvene with Electron-Rich Alkynes
• Authors of publication: Govindasamy Jayamurugan; Oliver Dumele; Jean-Paul Gisselbrecht; Corinne Boudon; W. Bernd Schweizer; Bruno Bernet; François Diederich
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3599 - 3606
• a: 16.0228 ± 0.0011 Å
• b: 16.8314 ± 0.0011 Å
• c: 17.8423 ± 0.0011 Å
• α: 80.594 ± 0.002°
• β: 81.1 ± 0.003°
• γ: 80.25 ± 0.002°
• Cell volume: 4638.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.123
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No