Information card for entry 4065290

Structure parameters

• Formula: C18 H22 B N2 Rh S2
• Calculated formula: C18 H22 B N2 Rh S2
• SMILES: [Rh]1234([BH](n5c(=[S]1)cccc5)n1c(=[S]2)cccc1)[CH]1=[CH]3CCCCCC41
• Title of publication: Scorpionate Ligands Based on 2-Mercaptopyridine: A Ligand with a Greater Propensity To Sting?
• Authors of publication: Dyson, Gavin; Zech, Alexander; Rawe, Benjamin W.; Haddow, Mairi F.; Hamilton, Alexander; Owen, Gareth R.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5844
• a: 12.855 ± 0.0003 Å
• b: 10.0647 ± 0.0002 Å
• c: 14.6078 ± 0.0004 Å
• α: 90°
• β: 107.198 ± 0.002°
• γ: 90°
• Cell volume: 1805.48 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0324
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No