Information card for entry 7106216

Structure parameters

• Formula: C27 H21 N7
• Calculated formula: C27 H21 N7
• SMILES: N#CC1(C(=C(C(C(=C1)c1ccc(N(C)C)cc1)(C#N)C#N)c1ccc(N(C)C)cc1)C#N)C#N
• Title of publication: Expanding the chemical space for push-pull chromophores by non-concerted [2+2] and [4+2] cycloadditions: access to a highly functionalized 6,6-dicyanofulvene with an intense, low-energy charge-transfer band
• Authors of publication: Govindasamy Jayamurugan; Jean-Paul Gisselbrecht; Corinne Boudon; Franziska Schoenebeck; W. Bernd Schweizer; Bruno Bernet; Francois Diederich
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4520
• a: 23.1039 ± 0.0007 Å
• b: 6.0491 ± 0.0002 Å
• c: 15.7821 ± 0.0005 Å
• α: 90°
• β: 92.218 ± 0.002°
• γ: 90°
• Cell volume: 2204.02 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No