Information card for entry 7711170

Structure parameters

• Formula: C34 H32 Cl3 N2 O P Ru S2
• Calculated formula: C34 H32 Cl3 N2 O P Ru S2
• SMILES: [RuH]12([S]3Cc4[n]1c(ccc4)CSCc1[n]2c(C3)ccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[Cl-].ClCCl
• Title of publication: Single and double deprotonation/dearomatization of N,S-donor pyridinophane ligand in ruthenium complexes
• Authors of publication: Dinh, Minh Hoan; Gridneva, Tatiana; Karimata, Ayumu; Garcia-Roca, Alèria; Pruchyathamkorn, Jiratheep; Patil, Pradnya H.; Petrov, Andrey; Sarbajna, Abir; Lapointe, Sébastien; Khaskin, Eugene; Fayzullin, Robert R.; Khusnutdinova, Julia R.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.26627 ± 0.00012 Å
• b: 10.6232 ± 0.0002 Å
• c: 17.6628 ± 0.0003 Å
• α: 73.7661 ± 0.0017°
• β: 81.0311 ± 0.0014°
• γ: 88.0351 ± 0.0013°
• Cell volume: 1648.87 ± 0.05 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No