Information card for entry 1553192

Structure parameters

• Formula: C30 H29 Cl N2 Ru S
• Calculated formula: C30 H29 Cl N2 Ru S
• SMILES: [Ru]123456(Cl)(=C7N(C=CN7c7sccc17)C(c1ccccc1)c1ccccc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)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: 10.4555 ± 0.0004 Å
• b: 15.1572 ± 0.0005 Å
• c: 16.4668 ± 0.0006 Å
• α: 90°
• β: 94.422 ± 0.002°
• γ: 90°
• Cell volume: 2601.83 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No