Information card for entry 2312770

Structure parameters

• Chemical name: 4,4'-Bipyridine bis(2,4-dinitrophenol)
• Formula: C22 H16 N6 O10
• Calculated formula: C22 H16 N6 O10
• Title of publication: Computation screening for incorrectly determined cocrystal structures.
• Authors of publication: Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 208 - 216
• a: 14.9666 ± 0.0009 Å
• b: 7.0415 ± 0.0004 Å
• c: 21.835 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2301.1 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0415
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No