Information card for entry 4328662

Structure parameters

• Formula: C28 H41 B F12 N9 P2 Ru S3
• Calculated formula: C26 H38 B F12 N8 P2 Ru S3
• SMILES: [Ru]1234567([S]=c8n([B](n9c(=[S]1)n(cc9)C)(n1c(=[S]2)n(cc1)C)/N=C(C)/N(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: 16.72141 ± 0.00012 Å
• b: 12.89427 ± 0.00008 Å
• c: 20.16553 ± 0.00014 Å
• α: 90°
• β: 95.5773 ± 0.0007°
• γ: 90°
• Cell volume: 4327.31 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No