Information card for entry 4321968

Structure parameters

• Common name: 4a
• Formula: C17 H20 N2 Ru S
• Calculated formula: C17 H20 N2 Ru S
• SMILES: [Ru]123456([N]([C@@H](c7c1cccc7)C)(C)C)(N=C=S)[cH]1[cH]6[cH]5[cH]4[cH]3[cH]21
• Title of publication: Chloride Substitution Reactions of Cycloruthenated (R)C-(+)-N,N-Dimethyl(1-phenylethyl)amine with Pseudohalides: Ruthenium Atom Stereochemistry
• Authors of publication: Heather D. Hansen; Kalyani Maitra; John H. Nelson
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2150 - 2156
• a: 10.1105 ± 0.0012 Å
• b: 10.1873 ± 0.001 Å
• c: 15.66 ± 0.002 Å
• α: 90°
• β: 91.524 ± 0.008°
• γ: 90°
• Cell volume: 1612.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.0786
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No