Information card for entry 4337883

Structure parameters

• Formula: C11 H9 Fe N S
• Calculated formula: C11 H9 Fe N S
• SMILES: [cH]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]9[cH]81)[c]([cH]26)([cH]37)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: 9.8641 ± 0.0004 Å
• b: 8.9636 ± 0.0005 Å
• c: 11.181 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 988.6 ± 0.08 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No