Information card for entry 4117994

Structure parameters

• Common name: Mattson 1866
• Formula: C21 H14 B F8 N3 O3
• Calculated formula: C21 H14 B F8 N3 O3
• SMILES: c12ccccc1NC(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=[O][B]2(F)F.c1(ccccc1)N(=O)=O
• Title of publication: Urea Activation of α-Nitrodiazoesters: An Organocatalytic Approach to N-H Insertion Reactions
• Authors of publication: Sonia S. So; Anita E. Mattson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8798 - 8801
• a: 7.587 ± 0.0001 Å
• b: 11.3799 ± 0.0002 Å
• c: 12.9699 ± 0.0002 Å
• α: 71.545 ± 0.001°
• β: 83.927 ± 0.001°
• γ: 76.973 ± 0.001°
• Cell volume: 1034.17 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0595
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No