Information card for entry 1556414

Structure parameters

• Chemical name: cyclo-[(Me2IPr)C(O)CPB[{N(2,6-iPr-C6H3)}2(CH)2]PoB[{N(2,6-iPr-C6H3)}2(CH)2]*1.5hex
• Formula: C74 H113 B2 N6 O2 P2
• Calculated formula: C74 H113 B2 N6 O2 P2
• Title of publication: Base induced isomerisation of a phosphaethynolato-borane: mechanistic insights into boryl migration and decarbonylation to afford a triplet phosphinidene
• Authors of publication: Wilson, Daniel W. N.; Franco, Mauricio P.; Myers, William K.; McGrady, John E.; Goicoechea, Jose M.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 862 - 869
• a: 14.0563 ± 0.0004 Å
• b: 14.7947 ± 0.0004 Å
• c: 20.1864 ± 0.0005 Å
• α: 73.781 ± 0.002°
• β: 76.257 ± 0.002°
• γ: 67.558 ± 0.002°
• Cell volume: 3684.82 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No