Information card for entry 4026752

Structure parameters

• Chemical name: 4-(carboxymethyl)benzenediazonium tetrafluoroborate
• Formula: C8 H7 B F4 N2 O2
• Calculated formula: C8 H7 B F4 N2 O2
• SMILES: c1cc(ccc1CC(=O)O)[N+]#N.[B](F)(F)(F)[F-]
• Title of publication: Synthesis of Mutual Azo Prodrugs of Anti-inflammatory Agents and Peptides Facilitated by α-Aminoisobutyric Acid
• Authors of publication: David A. Kennedy; Nagarajan Vembu; Frank R. Fronczek; Marc Devocelle
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9641 - 9647
• a: 5.4007 ± 0.001 Å
• b: 16.268 ± 0.003 Å
• c: 11.926 ± 0.002 Å
• α: 90°
• β: 102.814 ± 0.013°
• γ: 90°
• Cell volume: 1021.7 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0762
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No