Information card for entry 4084390

Structure parameters

• Formula: C17 H21 Cl3 N Rh S
• Calculated formula: C17 H21 Cl3 N Rh S
• SMILES: [Rh]1234([S]=C(N)c5ccc(Cl)cc5)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Synthesis of Rhodium‒Primary Thioamide Complexes and Their Desulfurization Leading to Rhodium Sulfido Cubane-Type Clusters and Nitriles
• Authors of publication: Mutoh, Yuichiro; Sakigawara, Masahiro; Niiyama, Ippei; Saito, Shinichi; Ishii, Youichi
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5414
• a: 22.737 ± 0.011 Å
• b: 22.737 ± 0.011 Å
• c: 16.188 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8369 ± 7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No