Information card for entry 7119194

Structure parameters

• Formula: C48 H48 B Fe N8 P
• Calculated formula: C48 H48 B Fe N8 P
• SMILES: [Fe]1234([PH](Cc5c(N6C=4N(C=C6)[B](N4C=1N(C=C4)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C3)c1ccccc1)c(cc(c5)C)C)c1ccccc1)[N]#N
• Title of publication: Arrested α-hydride migration activates a phosphido ligand for C-H insertion.
• Authors of publication: Hickey, Anne K.; Muñoz, Salvador B; Lutz, Sean A.; Pink, Maren; Chen, Chun-Hsing; Smith, Jeremy M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 412 - 415
• a: 12.2416 ± 0.0005 Å
• b: 12.4664 ± 0.0005 Å
• c: 13.9258 ± 0.0006 Å
• α: 106.384 ± 0.001°
• β: 90.0628 ± 0.0011°
• γ: 91.3197 ± 0.001°
• Cell volume: 2038.29 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1122
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections: 0.1774
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1659
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No