Information card for entry 7024143

Structure parameters

• Formula: C35 H29 B Cl2 N3 O P Ru S3
• Calculated formula: C35 H29 B Cl2 N3 O P Ru S3
• SMILES: [Ru]123([S]=c4n([B]3(n3c(=[S]1)cccc3)n1c(=[S]2)cccc1)cccc4)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].C(Cl)Cl
• Title of publication: A new hybrid scorpionate ligand: a study of the metal-boron bond within metallaboratrane complexes.
• Authors of publication: Owen, Gareth R.; Gould, P. Hugh; Charmant, Jonathan P. H.; Hamilton, Alex; Saithong, Saowanit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 392 - 400
• a: 13.948 ± 0.003 Å
• b: 13.124 ± 0.003 Å
• c: 19.139 ± 0.004 Å
• α: 90°
• β: 105.87 ± 0.03°
• γ: 90°
• Cell volume: 3369.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0868
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No