Information card for entry 4307006

Structure parameters

• Formula: C44 H44 Cl2 N8 O12 Ru S
• Calculated formula: C44 H38 Cl2 N8 O12 Ru S
• SMILES: N#CC.[O-]Cl(=O)(=O)=O.S1CCOCCOc2c3c4c5c(ccc[n]5[Ru]56([n]4ccc3)([n]3ccccc3c3[n]5cccc3)[n]3ccccc3c3[n]6cccc3)c2OCCOCC1.N#CC.[O-]Cl(=O)(=O)=O
• Title of publication: Synthesis, Structure, Photophysics, Electrochemistry, and Ion-Binding Studies of Ruthenium(II) 1,10-Phenanthroline Complexes Containing Thia-, Selena-, and Aza-Crown Pendants
• Authors of publication: Mei-Jin Li; Ben Wai-Kin Chu; Nianyong Zhu; Vivian Wing-Wah Yam
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 720 - 733
• a: 11.9425 ± 0.0017 Å
• b: 11.9425 ± 0.0017 Å
• c: 33.669 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4802 ± 1.4 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No