Information card for entry 7026842

Structure parameters

• Formula: C19 H27 B N7 Rh S
• Calculated formula: C19 H27 B N7 Rh S
• SMILES: [Rh]1234([n]5n([BH](n6[n]1ccc6)N1N=C(N(C1=S)CC)C)ccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Isomerism in rhodium(I) N,S-donor heteroscorpionates: ring substituent and ancillary ligand effects.
• Authors of publication: Blagg, Robin J.; Connelly, Neil G.; Haddow, Mairi F.; Hamilton, Alex; Lusi, Matteo; Orpen, A. Guy; Ridgway, Benjamin M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 48
• Pages of publication: 11616 - 11627
• a: 14.6346 ± 0.0006 Å
• b: 10.1088 ± 0.0004 Å
• c: 15.1537 ± 0.0006 Å
• α: 90°
• β: 104.956 ± 0.003°
• γ: 90°
• Cell volume: 2165.87 ± 0.15 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: 0.0922
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No