Information card for entry 7101124

Structure parameters

• Formula: C33 H36 B Cl7 N6 P Rh S3
• Calculated formula: C30 H30 B Cl N6 P Rh S3
• SMILES: [Rh]123(Cl)([S]=c4n([B]3(n3c(=[S]1)n(cc3)C)n1c(=[S]2)n(cc1)C)ccn4C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The first rhodaboratrane: [RhCl(PPh3){B(mt)3}](Rh→B) (mt = methimazolyl)
• Authors of publication: Crossley, Ian R.; Foreman, Mark R. St.-J.; Hill, Anthony Francis; White, Andrew J. P.; Williams, David J.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2005
• Journal issue: 2
• Pages of publication: 221 - 223
• a: 19.1229 ± 0.0009 Å
• b: 18.9722 ± 0.0006 Å
• c: 25.0598 ± 0.0009 Å
• α: 90°
• β: 110.156 ± 0.004°
• γ: 90°
• Cell volume: 8535 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No