Information card for entry 4115837

Structure parameters

• Formula: C28 H27 Cl F6 N4 O2 P2 Ru
• Calculated formula: C27 H27 Cl F6 N4 O3 P2 Ru
• SMILES: [Ru]12([P](OC)(OC)[O]3=CC=CC=C3)(Cl)([n]3ccccc3c3cccc[n]13)[n]1ccccc1c1cccc[n]21.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Photochromic Atropisomer Generation and Conformation Determination in a Ruthenium Bis(bipyridine) Phosphonite γ-Cyclodextrin System
• Authors of publication: Dusan Hesek; Guy A. Hembury; Michael G. B. Drew; Victor V. Borovkov; Yoshihisa Inoue
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 12232 - 12237
• a: 12.7 ± 0.003 Å
• b: 13.608 ± 0.002 Å
• c: 18.681 ± 0.002 Å
• α: 90°
• β: 103.61 ± 0.01°
• γ: 90°
• Cell volume: 3137.8 ± 0.9 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 8
• 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: 0.1259
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No