Information card for entry 4315726

Structure parameters

• Formula: C25 H26 Cl F3 N4 O3 Ru S
• Calculated formula: C25 H26 Cl F3 N4 O3 Ru S
• SMILES: [Ru]123456(Cl)([n]7n(Cc8[n]1cccc8)cc(n7)c1ccccc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Click-Triazole N2 Coordination to Transition-Metal Ions Is Assisted by a Pendant Pyridine Substituent
• Authors of publication: Damijana Urankar; Balazs Pinter; Andrej Pevec; Frank De Proft; Iztok Turel; Janez Košmrlj
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4820 - 4829
• a: 11.7266 ± 0.0003 Å
• b: 18.6948 ± 0.0005 Å
• c: 12.1187 ± 0.0002 Å
• α: 90°
• β: 93.603 ± 0.002°
• γ: 90°
• Cell volume: 2651.49 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No