Information card for entry 7104820

Structure parameters

• Formula: C68 H48 B Br5 N6 Ru
• Calculated formula: C68 H48 B Br5 N6 Ru
• SMILES: [Ru]123456([n]7n(c8ccccc8c7)[BH](n7[n]1cc1c7cccc1)n1[n]2cc2c1cccc2)[c]1([c]6([c]5([c]4([c]31c1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(Br)cc1.c1ccccc1.c1ccccc1
• Title of publication: Technomimetic molecules: synthesis of ruthenium(II) 1,2,3,4,5-penta(p-bromophenyl)cyclopentadienyl hydrotris(indazolyl)borate, an organometallic molecular turnstile
• Authors of publication: Carella, Alexandre; Jaud, Joël; Rapenne, Gwénaël; Launay, Jean-Pierre
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 2434 - 2435
• a: 14.271 ± 0.002 Å
• b: 21.144 ± 0.007 Å
• c: 40.875 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12333 ± 5 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.484
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for all reflections: 0.366
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections: 5.29
• Goodness-of-fit parameter for significantly intense reflections: 4.557
• Goodness-of-fit parameter for all reflections included in the refinement: 4.39
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No