Information card for entry 4122387

Structure parameters

• Formula: C61 H45 Cl N2 O P2 Ru S
• Calculated formula: C61 H45 Cl N2 O P2 Ru S
• SMILES: [Ru](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(/C=C/c1ccc2ccc3cccc4ccc1c2c34)([n]1snc2ccccc12)C#[O]
• Title of publication: A Chromo-Fluorogenic Synthetic "Canary" for CO Detection Based on a Pyrenylvinyl Ruthenium(II) Complex.
• Authors of publication: Moragues, María E; Toscani, Anita; Sancenón, Félix; Mart\?ínez-Máñez, Ramón; White, Andrew J. P.; Wilton-Ely, James D E T
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 11930 - 11933
• a: 10.14297 ± 0.00019 Å
• b: 15.8652 ± 0.0003 Å
• c: 15.3256 ± 0.0003 Å
• α: 90°
• β: 93.3717 ± 0.0017°
• γ: 90°
• Cell volume: 2461.93 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No