Information card for entry 2242602

Structure parameters

• Chemical name: 1-Aza-8-azoniabicyclo[5.4.0]undec-7-ene 4-aminobenzoate
• Formula: C16 H20 N4 O7
• Calculated formula: C16 H19.998 N4 O7
• Title of publication: A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
• Authors of publication: Fábry, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1344 - 1357
• a: 6.1537 ± 0.0003 Å
• b: 19.1541 ± 0.0014 Å
• c: 14.5527 ± 0.0011 Å
• α: 90°
• β: 98.343 ± 0.006°
• γ: 90°
• Cell volume: 1697.2 ± 0.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• 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: 0.0925
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No