Information card for entry 4021601

Structure parameters

• Formula: C19 H18 B F4 N3 O2
• Calculated formula: C19 H18 B F4 N3 O2
• SMILES: [B](F)(F)(F)[F-].O=C1N(C)C(=O)N(C)c2[n+](c3=CC=CC4=CC=CC=C(c3c12)C4)C
• Title of publication: Synthesis, Properties, and NAD^+^-NADH-Type Redox Ability of 14-Substituted 1,3-Dimethyl-5,10-methanocycloundeca[4,5]pyrrolo [2,3-d]pyrimidine-2,4(1,3H)-dionylium Tetrafluoroborates and Their Hydride Adducts
• Authors of publication: Kazuhiro Igarashi; Yohei Yamaguchi; Yuhki Mitsumoto; Shin-ichi Naya; Makoto Nitta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2690 - 2698
• a: 7.481 ± 0.003 Å
• b: 10.144 ± 0.004 Å
• c: 12.684 ± 0.005 Å
• α: 88.68 ± 0.03°
• β: 87.48 ± 0.03°
• γ: 113.86 ± 0.03°
• Cell volume: 878.6 ± 0.6 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No