Information card for entry 7106214

Structure parameters

• Formula: C53 H41 Cl3 N6
• Calculated formula: C53 H41 Cl3 N12
• 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: 9.1282 ± 0.0003 Å
• b: 11.1896 ± 0.0003 Å
• c: 12.4251 ± 0.0004 Å
• α: 102.417 ± 0.0013°
• β: 90.4984 ± 0.0013°
• γ: 103.968 ± 0.0013°
• Cell volume: 1200.32 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0876
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.71
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No