Information card for entry 4328661

Structure parameters

• Formula: C56.5 H75 B2 N7 O3.5 Ru S4
• Calculated formula: C47 H49 B2 N7 Ru S4
• SMILES: [Ru]1234567([S]=c8n([B](n9c(=[S]1)n(C)cc9)(n1c(=[S]2)n(C)cc1)N=C=S)ccn8C)[c]1(C)[cH]3[cH]4[c]5([cH]6[cH]71)C(C)C.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1
• Title of publication: Insertion and Substitution Chemistry at the Boron Fourth Position in Charge-Neutral Zwitterionic Tripodal Tris(methimazolyl)borate Ligands
• Authors of publication: Philip J. Bailey; Nicola L. Bell; Gary S. Nichol; Simon Parsons; Fraser White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3677 - 3689
• a: 16.102 ± 0.0004 Å
• b: 25.712 ± 0.0007 Å
• c: 27.9161 ± 0.0009 Å
• α: 90°
• β: 105.768 ± 0.001°
• γ: 90°
• Cell volume: 11122.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No