Information card for entry 2009196

Structure parameters

• Chemical name: 4,4'-Bipyridyl 3,4-dihydroxy-3-cyclobutenedione (2/3)
• Formula: C32 H22 N4 O12
• Calculated formula: C32 H22 N4 O12
• SMILES: C1([O-])=C([O-])C(=O)C1=O.OC1=C([O-])C(=O)C1=O.c1cc(cc[nH+]1)c1cc[nH+]cc1.C1(=C([O-])C(=O)C1=O)O.c1cc(cc[nH+]1)c1cc[nH+]cc1
• Title of publication: Self-templating of large rings by small rings in 4,4'-bipyridyl‒3,4-dihydroxy-3-cyclobutene-1,2-dione (2/3)
• Authors of publication: MacLean, Elizabeth J.; Wheatley, Paul S.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1892 - 1896
• a: 3.7335 ± 0.0007 Å
• b: 20.116 ± 0.004 Å
• c: 18.033 ± 0.004 Å
• α: 90°
• β: 91.708 ± 0.005°
• γ: 90°
• Cell volume: 1353.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.12
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.6891 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes