Information card for entry 2312014

Structure parameters

• Common name: Betaine, Imidazole and Picric acid
• Chemical name: cocrystal between picric acid, imidazole and betaine
• Formula: C23 H25 N11 O16
• Calculated formula: C23 H25 N11 O16
• Title of publication: Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
• Authors of publication: Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.
• Journal of publication: Acta Crystallographica Section A Foundations and Advances
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 679
• a: 33.5939 ± 0.0005 Å
• b: 7.6658 ± 0.00008 Å
• c: 25.1324 ± 0.0003 Å
• α: 90°
• β: 114.716 ± 0.0017°
• γ: 90°
• Cell volume: 5879.28 ± 0.15 ų
• Cell temperature: 99.98 ± 0.19 K
• Ambient diffraction temperature: 99.98 ± 0.19 K
• Number of distinct elements: 4
• 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: 0.085
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.127
• RFsqd: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.512
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No