Information card for entry 7051060

Structure parameters

• Formula: C44 H45 Cl2 F0 N7 Na0 O14 P0 Ru
• Calculated formula: C44 H45 Cl2 N7 O14 Ru
• SMILES: [Ru]123([n]4c(cccc4)c4[n]1cccc4)([n]1c(cccc1)c1[n]2cccc1)[n]1c2c(ccc1)c1OCCOCCOCCOCCOCCOc1c1c2[n]3ccc1.N#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: New hybrid ditopic ligands containing fused phenanthroline and crown ether units
• Authors of publication: Rice, Craig R.; Guerrero, Ana; Bell, Zöe R.; Paul, Rowena L.; Motson, Graham R.; Jeffery, John C.; Ward, Michael D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 185
• a: 12.748 ± 0.004 Å
• b: 13.181 ± 0.004 Å
• c: 13.847 ± 0.004 Å
• α: 90 ± 0.03°
• β: 107.04 ± 0.03°
• γ: 90 ± 0.02°
• Cell volume: 2224.6 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No