Information card for entry 1556409

Structure parameters

• Chemical name: [{(Mes)N}(OCP)C]B[{N(2,6-iPr-C6H3)}2(CH)2]
• Formula: C37 H47 B N3 O P
• Calculated formula: C37 H47 B N3 O P
• SMILES: P(=C=O)/C(=N\c1c(cc(cc1C)C)C)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 10.6925 ± 0.0003 Å
• b: 19.6374 ± 0.0005 Å
• c: 17.0321 ± 0.0005 Å
• α: 90°
• β: 101.118 ± 0.003°
• γ: 90°
• Cell volume: 3509.16 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No