Information card for entry 7026848

Structure parameters

• Formula: C34 H55 B2 Cl8 N16 Rh S4
• Calculated formula: C34 H55 B2 Cl8 N16 Rh S4
• SMILES: [Rh]1234([B](n5nc(cc5C)C)(n5nc(n(c5=[S]1)CC)C)n1nc(n(c1=[S]2)CC)C)[n]1n([BH](n2nc(n(c2=[S]3)CC)C)n2nc(n(c2=[S]4)CC)C)c(cc1C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 20.179 ± 0.004 Å
• b: 15.811 ± 0.003 Å
• c: 17.133 ± 0.003 Å
• α: 90°
• β: 97.57 ± 0.03°
• γ: 90°
• Cell volume: 5418.6 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.1119
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No