Information card for entry 7057879

Structure parameters

• Chemical name: '(1E)-1-(3,5-diacetyl-2,4-dihydroxy-6-oxocyclohexa-2,4-dien-1-yl) -N-methylethaniminium (2)'
• Formula: C13 H15 N O5
• Calculated formula: C13 H15 N O5
• Title of publication: A molecular roundabout: triple cyclically arranged hydrogen bonds in light of experiment and theory
• Authors of publication: Kwocz, Agnieszka; Jan Panek, Jarosław; Jezierska, Aneta; Hetmańczyk, Łukasz; Pawlukojć, Andrzej; Kochel, Andrzej; Lipkowski, Paweł; Filarowski, Aleksander
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 19467
• a: 17.6428 ± 0.0007 Å
• b: 7.0164 ± 0.0003 Å
• c: 19.1027 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2364.7 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No