Information card for entry 7124501

Structure parameters

• Formula: C66.5 H57 B Br4 Cl3 I N6 Ru S3
• Calculated formula: C66.5 H57 B Br4 Cl3 I N6 Ru S3
• Title of publication: Modular synthesis of pentaarylcyclopentadienyl Ru-based molecular machines via sequential Pd-catalysed cross couplings
• Authors of publication: Gisbert, Yohan; ABID, Seifallah; Bertrand, Gaelle; Kammerer, Claire; Rapenne, Gwenael; Saffon-Merceron, Nathalie
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.1648 ± 0.0006 Å
• b: 24.9566 ± 0.001 Å
• c: 21.5935 ± 0.0009 Å
• α: 90°
• β: 107.569 ± 0.002°
• γ: 90°
• Cell volume: 6763.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No