Information card for entry 4101854

Structure parameters

• Formula: C13 H14 I N2 O0.5
• Calculated formula: C13 H14 I N2 O0.5
• SMILES: c1(cc[n+](cc1)C)/C=C/c1ccncc1.[I-].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: 11.07 ± 0.0009 Å
• b: 19.987 ± 0.0015 Å
• c: 12.901 ± 0.001 Å
• α: 90°
• β: 111.99 ± 0.001°
• γ: 90°
• Cell volume: 2646.8 ± 0.4 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: 0.0457
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No