Information card for entry 1553191

Structure parameters

• Formula: C24 H25 Cl N2 O0.25 Ru S
• Calculated formula: C24 H25 Cl N2 O0.25 Ru S
• SMILES: C12N(Cc3ccccc3)C=CN1c1c(ccs1)[Ru]13456=2([cH]2[cH]1[c]3([cH]4[cH]5[c]62C(C)C)C)Cl.O
• 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: 10.0366 ± 0.0004 Å
• b: 10.6641 ± 0.0005 Å
• c: 12.3895 ± 0.0005 Å
• α: 70.891 ± 0.002°
• β: 84.601 ± 0.002°
• γ: 64.031 ± 0.002°
• Cell volume: 1124.59 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0649
• 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: No
• Has Fobs: No