Information card for entry 1554353

Structure parameters

• Formula: C47 H71 B2 F8 N3 O2
• Calculated formula: C47 H71 B2 F8 N3 O2
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C1(=[N+](C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)C(=O)C(C(=O)C1=[N+](C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)(C)C.N#CC
• Title of publication: The serendipitous discovery of a readily available redox-bistable molecule derived from cyclic(alkyl)(amino)carbenes
• Authors of publication: Mahoney, Janell K.; Regnier, Vianney; Romero, Erik A.; Molton, Florian; Royal, Guy; Jazzar, Rodolphe; Martin, David; Bertrand, Guy
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2073
• a: 21.3381 ± 0.0005 Å
• b: 10.2919 ± 0.0003 Å
• c: 24.6126 ± 0.0006 Å
• α: 90°
• β: 111.615 ± 0.001°
• γ: 90°
• Cell volume: 5025.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0641
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No