Information card for entry 4119411

Structure parameters

• Formula: C27 H22 Cl2 N6
• Calculated formula: C27 H22 Cl2 N6
• 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: 13.1343 ± 0.0005 Å
• b: 8.428 ± 0.0004 Å
• c: 22.6288 ± 0.001 Å
• α: 90°
• β: 95.78 ± 0.002°
• γ: 90°
• Cell volume: 2492.18 ± 0.19 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No