Information card for entry 1554911

Structure parameters

• Formula: C27 H29 F6 N2 O P Ru
• Calculated formula: C27 H29 F6 N2 O P Ru
• SMILES: c12cc(ccc1c1[n](c3c(o1)ccc(C)c3)[Ru]134562([N]#CC)[c]2([cH]1[cH]3[c]4(C)[cH]5[cH]62)C(C)C)C.[P](F)(F)(F)(F)(F)[F]
• Title of publication: Transition metal catalysed C7 and ortho-selective halogenation of 2-arylbenzo[d]oxazoles
• Authors of publication: Hong, Xi; Zhou, Quan; Huang, Shuang; Cui, He-Zhen; Li, Zhi-Ming; Hou, Xiu-Feng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2226
• a: 10.7138 ± 0.0003 Å
• b: 10.8978 ± 0.0003 Å
• c: 12.099 ± 0.0003 Å
• α: 92.748 ± 0.001°
• β: 96.702 ± 0.001°
• γ: 90.476 ± 0.001°
• Cell volume: 1401.24 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0258
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No