Information card for entry 1514688

Structure parameters

• Formula: C39 H53 B2 F8 N3 O3
• Calculated formula: C39 H53 B2 F8 N3 O3
• SMILES: [F-][B](F)(F)F.[F-][B](F)(F)F.Cc1cc(C)c(c(c1)C)n1c[n+](c2c1cccc2)CC[n+]1coc2c1cc(cc2C(C)(C)C)C(C)(C)C.CC(=O)C.CC(=O)C
• Title of publication: Unexpected rearrangements in the synthesis of an unsymmetrical tridentate dianionic N-heterocyclic carbene
• Authors of publication: Despagnet-Ayoub, Emmanuelle; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Henling, Lawrence M.; Day, Michael W.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2117
• a: 8.9329 ± 0.0003 Å
• b: 15.3817 ± 0.0005 Å
• c: 16.3064 ± 0.0006 Å
• α: 79.606 ± 0.002°
• β: 81.358 ± 0.002°
• γ: 75.254 ± 0.002°
• Cell volume: 2118.34 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1344
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 4.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No