Information card for entry 4064856

Structure parameters

• Formula: C23 H23 Cl N4
• Calculated formula: C23 H23 Cl N4
• SMILES: n1c(c2nc(Cn3c[n+](cc3)c3c(C)cc(C)cc3C)ccc2)cccc1.[Cl-]
• Title of publication: New CNN-Type Ruthenium Pincer NHC Complexes. Mild, Efficient Catalytic Hydrogenation of Esters
• Authors of publication: Fogler, Eran; Balaraman, Ekambaram; Ben-David, Yehoshua; Leitus, Gregory; Shimon, Linda, J. W.; Milstein, David
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 14
• Pages of publication: 3826
• a: 8.8684 ± 0.0018 Å
• b: 9.856 ± 0.002 Å
• c: 12.098 ± 0.002 Å
• α: 92.53 ± 0.03°
• β: 109.86 ± 0.04°
• γ: 94.5 ± 0.03°
• Cell volume: 988.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0524
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No