Information card for entry 4328664

Structure parameters

• Formula: C25 H37 B F12 N8 P2 Ru S3
• Calculated formula: C25 H37 B F12 N8 P2 Ru S3
• SMILES: [Ru]1234567([S]=c8n([B](n9c(=[S]1)n(C)cc9)(n1c(=[S]2)n(C)cc1)[NH]=CN(C)C)ccn8C)[c]1([cH]3[cH]4[c]5([cH]6[cH]71)C(C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 12.72 ± 0.0002 Å
• b: 17.0209 ± 0.0003 Å
• c: 18.7739 ± 0.0003 Å
• α: 110.562 ± 0.002°
• β: 100.114 ± 0.001°
• γ: 97.616 ± 0.001°
• Cell volume: 3662.46 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No