Information card for entry 7046314

Structure parameters

• Formula: C45 H68 Au B Cl K N2 O6
• Calculated formula: C45 H68 Au B Cl K N2 O6
• Title of publication: Experimental and quantum chemical studies of anionic analogues of N-heterocyclic carbenes.
• Authors of publication: Niu, Haoyu; Mangan, Robert J.; Protchenko, Andrey V.; Phillips, Nicholas; Unkrig, Wiebke; Friedmann, Christian; Kolychev, Eugene L.; Tirfoin, Rémi; Hicks, Jamie; Aldridge, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 22
• Pages of publication: 7445 - 7455
• a: 20.193 ± 0.0001 Å
• b: 12.2268 ± 0.0001 Å
• c: 20.7097 ± 0.0001 Å
• α: 90°
• β: 110.639 ± 0.0008°
• γ: 90°
• Cell volume: 4784.97 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.029
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for all reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9989
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No