Information card for entry 4337884

Structure parameters

• Formula: C11 H8 I N Ru S
• Calculated formula: C11 H8 I N Ru S
• SMILES: [Ru]12345678([c]9([cH]1[cH]2[cH]3[cH]49)I)[c]1([cH]5[cH]6[cH]7[cH]81)SC#N
• Title of publication: Novel, Mercury-Free Synthetic Pathway for Trifluoromethylthio-Substituted Metallocenes.
• Authors of publication: Hess, Jeannine; Konatschnig, Sandro; Morard, Sandra; Pierroz, Vanessa; Ferrari, Stefano; Spingler, Bernhard; Gasser, Gilles
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3662
• a: 6.1998 ± 0.0003 Å
• b: 23.4486 ± 0.0017 Å
• c: 8.0167 ± 0.0005 Å
• α: 90°
• β: 96.175 ± 0.005°
• γ: 90°
• Cell volume: 1158.68 ± 0.12 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No