Information card for entry 7054063

Structure parameters

• Formula: C18 H18 F6 N8 O6 S2
• Calculated formula: C18 H18 F6 N8 O6 S2
• SMILES: n1(C)nnc(c1)c1[n+](C)nc(c2c1cccc2)c1c[n+](C)nn1C.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Dinuclear ruthenium complexes containing a new ditopic phthalazin-bis(triazole) ligand that promotes metal‒metal interactions
• Authors of publication: Aguiló, Joan; Naeimi, Atena; Bofill, Roger; Mueller-Bunz, Helge; Llobet, Antoni; Escriche, Lluís; Sala, Xavier; Albrecht, Martin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 5
• Pages of publication: 1980
• a: 23.156 ± 0.001 Å
• b: 8.0465 ± 0.0003 Å
• c: 26.901 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5012.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No