Information card for entry 7046318

Structure parameters

• Formula: C54 H56 B F15 N2
• Calculated formula: C54 H56 B F15 N2
• 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: 12.7458 ± 0.0002 Å
• b: 15.9989 ± 0.0002 Å
• c: 24.8594 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5069.3 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.1392
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9895
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No