Information card for entry 4101855

Structure parameters

• Formula: C18 H18 Cl2 N2 O
• Calculated formula: C18 H18 Cl2 N2 O
• SMILES: [nH+]1ccc(cc1)/C=C/c1cc[n+](cc1)c1ccccc1.[Cl-].[Cl-].O
• Title of publication: Evolution of Linear Absorption and Nonlinear Optical Properties in V-Shaped Ruthenium(II)-Based Chromophores
• Authors of publication: Benjamin J. Coe; Simon P. Foxon; Elizabeth C. Harper; Madeleine Helliwell; James Raftery; Catherine A. Swanson; Bruce S. Brunschwig; Koen Clays; Edith Franz; Javier Garín; Jesús Orduna; Peter N. Horton; Michael B. Hursthouse
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1706 - 1723
• a: 16.0499 ± 0.0016 Å
• b: 6.9437 ± 0.0007 Å
• c: 16.4241 ± 0.0016 Å
• α: 90°
• β: 115.326 ± 0.002°
• γ: 90°
• Cell volume: 1654.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No