Information card for entry 2012258

Structure parameters

• Chemical name: 4,4'-bipyridine‒tetrahydroxybenzoquinone (3/2)
• Formula: C42 H32 N6 O12
• Calculated formula: C42 H32 N6 O12
• SMILES: n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.OC1=C(O)C(=O)C(=C(C1=O)O)O.OC1=C(O)C(=O)C(=C(C1=O)O)O
• Title of publication: Interpenetrating supramolecular lattices in 4,4'-bipyridine‒2,3,5,6-tetrahydroxy-1,4-benzoquinone (3/2)
• Authors of publication: Cowan, John A.; Howard, Judith A. K.; Leech, Michael A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1196 - 1198
• a: 8.8856 ± 0.0008 Å
• b: 9.0728 ± 0.0009 Å
• c: 12.9288 ± 0.0011 Å
• α: 109.164 ± 0.005°
• β: 92.476 ± 0.005°
• γ: 111.074 ± 0.005°
• Cell volume: 903.17 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes