Information card for entry 7248834

Structure parameters

• Formula: C14 H21 N O13 S U
• Calculated formula: C14 H21 N O13 S U
• Title of publication: 4-(Ammoniomethyl)benzoate, a protic zwitterionic bifunctional linker in uranyl ion carboxylate complexes
• Authors of publication: ATOINI, Youssef; Harrowfield, Jack; Thuéry, Pierre
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 16.8957 ± 0.0007 Å
• b: 16.0165 ± 0.0007 Å
• c: 16.5508 ± 0.0007 Å
• α: 90°
• β: 111.295 ± 0.0017°
• γ: 90°
• Cell volume: 4173 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0167
• Residual factor for significantly intense reflections: 0.0153
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No