Information card for entry 2020908

Structure parameters

• Common name: 3,4,5-Triflurophenylboronic acid–urea (1/1)
• Chemical name: 3,4,5-Triflurophenylboronic acid–carbonic diamide (1/1)
• Formula: C7 H8 B F3 N2 O3
• Calculated formula: C7 H8 B F3 N2 O3
• SMILES: Fc1cc(cc(F)c1F)B(O)O.O=C(N)N
• Title of publication: Synthon preference in the cocrystal of 3,4,5-trifluorophenylboronic acid with urea
• Authors of publication: Kopczyńska, Karolina; Marek, Paulina H.; Banaś, Bartłomiej; Madura, Izabela D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 889 - 895
• a: 11.5305 ± 0.0006 Å
• b: 8.2823 ± 0.0004 Å
• c: 11.502 ± 0.0006 Å
• α: 90°
• β: 118.304 ± 0.007°
• γ: 90°
• Cell volume: 967.11 ± 0.11 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes