Information card for entry 7106213

Structure parameters

• Formula: C27 H21 N7
• Calculated formula: C27 H21 N7
• SMILES: [N+](=C1C=CC2(C(=CC(C(=C2[C-](C#N)C#N)C#N)(C#N)C#N)c2ccc(N(C)C)cc2)C=C1)(C)C
• 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: 11.2924 ± 0.0004 Å
• b: 15.4265 ± 0.0007 Å
• c: 25.3239 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4411.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No