Information card for entry 1553193

Structure parameters

• Formula: C24 H25 Br N2 Ru S
• Calculated formula: C24 H25 Br N2 Ru S
• SMILES: C12N(c3c(ccs3)[Ru]34567=1([cH]1[cH]3[c]4([cH]5[cH]6[c]71C)C(C)C)Br)C=CN2Cc1ccccc1
• 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: 10.5184 ± 0.0005 Å
• b: 10.8146 ± 0.0005 Å
• c: 11.5002 ± 0.0005 Å
• α: 87.04 ± 0.001°
• β: 64.781 ± 0.001°
• γ: 69.987 ± 0.001°
• Cell volume: 1105.18 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No