Information card for entry 7054064

Structure parameters

• Formula: C16 H16 Cl3 I N8
• Calculated formula: C16 H16 Cl3 I N8
• SMILES: Cn1nnc(c1)c1[n+](C)nc(c2c1cccc2)c1cn(nn1)C.[I-].C(Cl)(Cl)Cl
• 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: 16.5447 ± 0.0006 Å
• b: 6.8596 ± 0.0003 Å
• c: 19.1037 ± 0.0008 Å
• α: 90°
• β: 102.175 ± 0.004°
• γ: 90°
• Cell volume: 2119.31 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No