Information card for entry 4066429

Structure parameters

• Formula: C31 H24 N2
• Calculated formula: C31 H24 N2
• SMILES: N(/C(=C1\C(=CC=C1)/C(=N/c1ccccc1)c1ccccc1)c1ccccc1)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: 9.589 ± 0.0004 Å
• b: 9.9111 ± 0.0004 Å
• c: 12.8561 ± 0.0004 Å
• α: 100.572 ± 0.002°
• β: 98.831 ± 0.002°
• γ: 98.358 ± 0.002°
• Cell volume: 1167.74 ± 0.08 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No