Information card for entry 4066433

Structure parameters

• Formula: C21 H14 F6 N2
• Calculated formula: C21 H14 F6 N2
• SMILES: N(C(=C1C=C(C=C1)\C(=N\c1ccccc1)C(F)(F)F)C(F)(F)F)c1ccccc1
• Title of publication: Doubly N-Functionalized Pentafulvenes and Redox-Responsive [N,N]- and [N,C,N]-Pincer Bis(imidoyl)pentamethylruthenocene Metalloligands
• Authors of publication: Enk, Barbara; Eisenstecken, Daniela; Kopacka, Holger; Wurst, Klaus; Müller, Thomas; Pevny, Florian; Winter, Rainer F.; Bildstein, Benno
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 14
• Pages of publication: 3169
• a: 13.0834 ± 0.0004 Å
• b: 10.4979 ± 0.0002 Å
• c: 14.0277 ± 0.0004 Å
• α: 90°
• β: 92.188 ± 0.002°
• γ: 90°
• Cell volume: 1925.28 ± 0.09 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No