Information card for entry 4066870

Structure parameters

• Formula: C26 H29 F6 N2 P Ru S3
• Calculated formula: C26 H29 F6 N2 P Ru S3
• SMILES: [Ru]123([S]4CC[S]1CC[S]2CC4)([n]1c(c2[n]3ccc(c2)C)cc(cc1)C)C#Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Photophysical and Theoretical Studies of Ruthenium(II)−Acetylide and −Cyanide Complexes with Aromatic Diimine and Trithiacyclononane
• Authors of publication: Wong, Chun-Yuen; Lai, Lo-Ming; Chan, Siu-Chung; Tai, Lai-Hung
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6259
• a: 15.6662 ± 0.0011 Å
• b: 12.0021 ± 0.0006 Å
• c: 15.9451 ± 0.001 Å
• α: 90°
• β: 108.707 ± 0.008°
• γ: 90°
• Cell volume: 2839.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No