Information card for entry 7710430

Structure parameters

• Formula: C82 H91 B Cl Co O2 P2 Ru S3
• Calculated formula: C82 H91 B Cl Co O2 P2 Ru S3
• SMILES: [Ru]1(Cl)([S]2[Co]34567([S]1CC[S]3CC2)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC.O1CCCC1.c1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reversible Binding of Dinitrogen on a Thiolate-Bridged Cobalt-Ruthenium Complex Supported by a Flexible Bidentate Phosphine Ligand
• Authors of publication: Dong, Wenjing; Yang, Dawei; Mei, Tao; Wang, Baomin; Qu, Jingping
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.46 ± 0.003 Å
• b: 30.325 ± 0.006 Å
• c: 21.269 ± 0.004 Å
• α: 90°
• β: 94.809 ± 0.004°
• γ: 90°
• Cell volume: 7365 ± 3 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 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: 0.1394
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No