Information card for entry 7233073

Structure parameters

• Formula: C26 H37 I2 N3 O7
• Calculated formula: C26 H37 I2 N3 O7
• Title of publication: Hydrogen Tunneling Avoided: Enol-Formation From a Charge-tagged Phenyl Pyruvic Acid Derivative Evidenced by Tandem-MS, IR Ion Spectroscopy and Theory
• Authors of publication: Paul, Mathias; Peckelsen, Katrin; Thomulka, Thomas; Neudoerfl, Joerg; Martens, Jonathan; Berden, Giel; Oomens, Jos; Berkessel, Albrecht; Meijer, Anthony J. H. M.; Schäfer, Mathias
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2019
• a: 10.2439 ± 0.0003 Å
• b: 11.9323 ± 0.0003 Å
• c: 14.7966 ± 0.0004 Å
• α: 72.918 ± 0.001°
• β: 83.311 ± 0.001°
• γ: 65.747 ± 0.001°
• Cell volume: 1576.24 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No