Information card for entry 7116688

Structure parameters

• Formula: C29 H28 Cl2 N P Ru S
• Calculated formula: C29 Cl2 N P Ru S
• SMILES: [Ru]12345(Cl)(Cl)([P](c6ccccc6)(c6ccccc6)c6sc7ccccc7n6)[cH]6[cH]5[c]4([cH]1[cH]2[c]36C(C)C)C
• Title of publication: Silver-mediated direct phosphorylation of benzothiazoles and thiazoles with diarylphosphine oxides.
• Authors of publication: Zhang, Hui-Jun; Lin, Weidong; Wu, Zhengjian; Ruan, Wenqing; Wen, Ting-Bin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 16
• Pages of publication: 3450 - 3453
• a: 12.6476 ± 0.0003 Å
• b: 11.7959 ± 0.0003 Å
• c: 18.6459 ± 0.0004 Å
• α: 90°
• β: 102.933 ± 0.002°
• γ: 90°
• Cell volume: 2711.21 ± 0.11 ų
• Cell temperature: 152.95 ± 0.1 K
• Ambient diffraction temperature: 152.95 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.55
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No