Information card for entry 7023300

Structure parameters

• Formula: C74 H78 B2 F18 N16 P3 Ru S6
• Calculated formula: C74 H78 B2 F18 N16 P3 Ru S6
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c1c(C)ccc(c1)N1C=CN2[B]3([n]4cn(CCCC)cc4)N4C=CN(C4=[S][Ru]45([S]=C6N(c7ccc(cc7)C)C=CN36)([S]=C3N(c6ccc(cc6)C)C=CN3[B]([n]3cn(CCCC)cc3)(N3C(=[S]4)N(c4ccc(cc4)C)C=C3)N3C=CN(C3=[S]5)c3ccc(cc3)C)[S]=C12)c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Homoleptic 'sandwich' complexes of substituted tris(methimazolyl)borate ligands with ruthenium, rhodium and palladium.
• Authors of publication: Bailey, Philip J.; Bell, Nicola L.; Nichol, Gary S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 31
• Pages of publication: 11281 - 11294
• a: 10.4293 ± 0.0002 Å
• b: 25.9269 ± 0.0004 Å
• c: 17.5308 ± 0.0003 Å
• α: 90°
• β: 102.999 ± 0.002°
• γ: 90°
• Cell volume: 4618.84 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0848
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.2246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No