Information card for entry 4066427

Structure parameters

• Formula: C39 H63 Au B F4 N2 P
• Calculated formula: C39 H63 Au B F4 N2 P
• SMILES: [Au](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C.[B](F)(F)(F)[F-]
• Title of publication: Expeditious Synthesis of [Au(NHC)(L)]+(NHC = N-Heterocyclic Carbene; L = Phosphine or NHC) Complexes†
• Authors of publication: Gaillard, Sylvain; Nun, Pierrick; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5402
• a: 21.015 ± 0.002 Å
• b: 20.412 ± 0.0015 Å
• c: 21.488 ± 0.002 Å
• α: 90°
• β: 117.521 ± 0.002°
• γ: 90°
• Cell volume: 8174.4 ± 1.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No