Information card for entry 7044403

Structure parameters

• Formula: C27 H28 B N4 O P Ru S2
• Calculated formula: C27 H28 B N4 O P Ru S2
• SMILES: [BH]12N3C(N(C=C3)C)=[S][RuH]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S]=C3N1C=CN3C)(C#[O])[H]2
• Title of publication: Dihydrobis(methimazolyl)borato Complexes of Ruthenium and Osmium
• Authors of publication: Hill, Anthony; Foreman, Mark; Ma, Chenxi; Otten, Natalie E.; Sharma, Manab; Tshabang, Never; Ward, Jas S.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.5785 ± 0.0002 Å
• b: 19.3036 ± 0.0004 Å
• c: 15.108 ± 0.0003 Å
• α: 90°
• β: 98.7271 ± 0.0018°
• γ: 90°
• Cell volume: 2761.12 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for all reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9751
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No