Information card for entry 7121860

Structure parameters

• Formula: C32 H31 F12 N9 P2 Pd
• Calculated formula: C32 H31 F12 N9 P2 Pd
• Title of publication: Unusual rearrangement of an N-heterocyclic carbene via a ring-opening and ring-closing process.
• Authors of publication: Yang, Chu-Fan; Lu, Taotao; Chen, Xue-Tai; Xue, Zi-Ling
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 56
• Pages of publication: 7830 - 7833
• a: 14.6723 ± 0.0012 Å
• b: 13.3927 ± 0.0012 Å
• c: 19.2473 ± 0.0015 Å
• α: 90°
• β: 108.953 ± 0.002°
• γ: 90°
• Cell volume: 3577.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No