Information card for entry 1553194

Structure parameters

• Formula: C28 H27 Cl N2 Ru S
• Calculated formula: C28 H27 Cl N2 Ru S
• SMILES: [Ru]123456(Cl)(=C7N(c8ccccc8N7Cc7ccccc7)c7sccc17)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C
• Title of publication: Cyclometallated ruthenium(ii) complexes with ditopic thienyl‒NHC ligands: syntheses and alkyne annulations
• Authors of publication: Xie, Xiaoke; Huynh, Han Vinh
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 1598
• a: 14.301 ± 0.004 Å
• b: 11.104 ± 0.003 Å
• c: 15.932 ± 0.005 Å
• α: 90°
• β: 108.464 ± 0.006°
• γ: 90°
• Cell volume: 2399.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No