Information card for entry 7117308

Structure parameters

• Formula: C16 H13 Cl Fe S
• Calculated formula: C16 H13 Cl Fe S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[c]7(Sc2ccc(Cl)cc2)[cH]6[cH]51
• Title of publication: CO2-promoted oxidative cross-coupling reaction for C-S bond formation via masked strategy in an odourless way
• Authors of publication: Zongjun Qiao; Nanyang Ge; Xuefeng Jiang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10295
• a: 5.7825 ± 0.0006 Å
• b: 8.6085 ± 0.0009 Å
• c: 14.043 ± 0.0014 Å
• α: 99.114 ± 0.002°
• β: 99.532 ± 0.002°
• γ: 94.734 ± 0.002°
• Cell volume: 676.43 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No