Information card for entry 2017593

Structure parameters

• Chemical name: Benzene-1,4-diboronic acid‒4,4'-bipyridine‒water (1/2/2)
• Formula: C26 H28 B2 N4 O6
• Calculated formula: C26 H28 B2 N4 O6
• SMILES: n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.OB(c1ccc(cc1)B(O)O)O.O.O
• Title of publication: Benzene-1,4-diboronic acid‒4,4'-bipyridine‒water (1/2/2)
• Authors of publication: Vega, Araceli; Zarate, Maria; Tlahuext, Hugo; Höpfl, Herbert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o219 - o221
• a: 6.8262 ± 0.0009 Å
• b: 10.1914 ± 0.0013 Å
• c: 18.834 ± 0.002 Å
• α: 98.825 ± 0.002°
• β: 90.804 ± 0.002°
• γ: 98 ± 0.002°
• Cell volume: 1281.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No