Information card for entry 7046320

Structure parameters

• Formula: C54 H62 Al F27 N2 O3
• Calculated formula: C54 H62 Al F27 N2 O3
• 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: 10.7821 ± 0.0003 Å
• b: 15.9984 ± 0.0004 Å
• c: 19.1481 ± 0.0003 Å
• α: 76.242 ± 0.0018°
• β: 76.8789 ± 0.0018°
• γ: 79.594 ± 0.002°
• Cell volume: 3096.33 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1083
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections: 0.242
• Weighted residual factors for significantly intense reflections: 0.2394
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9425
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No