Information card for entry 4119413

Structure parameters

• Formula: C47 H44 Cl2 N8
• Calculated formula: C47 H44 Cl2 N8
• SMILES: ClCCl.N#C[C@@]12C(=C([C@@]3([C@@]1(C=C2c1ccc(N(C)C)cc1)C(C(=C3)c1ccc(N(C)C)cc1)(C#N)C#N)c1ccc(N(C)C)cc1)C#N)c1ccc(N(C)C)cc1.ClCCl.N#C[C@]12C(=C([C@]3([C@]1(C=C2c1ccc(N(C)C)cc1)C(C(=C3)c1ccc(N(C)C)cc1)(C#N)C#N)c1ccc(N(C)C)cc1)C#N)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: 10.6434 ± 0.0006 Å
• b: 13.6284 ± 0.0008 Å
• c: 14.488 ± 0.0009 Å
• α: 79.959 ± 0.003°
• β: 84.754 ± 0.003°
• γ: 88.332 ± 0.003°
• Cell volume: 2060.5 ± 0.2 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: 0.0784
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.302
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No