Information card for entry 4084389

Structure parameters

• Formula: C17 H22 Cl2 N Rh S
• Calculated formula: C17 H22 Cl2 N Rh S
• SMILES: [Rh]1234(Cl)(Cl)([S]=C(N)c5ccccc5)[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: 9.2766 ± 0.0012 Å
• b: 14.589 ± 0.002 Å
• c: 13.4987 ± 0.0019 Å
• α: 90°
• β: 93.74 ± 0.002°
• γ: 90°
• Cell volume: 1823 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No