Information card for entry 7202978

Structure parameters

• Common name: 3,3'-dinitro-2,2'-bipyridine-1-oxide
• Chemical name: 3,3'-dinitro-2,2'-bipyridine-1-oxide
• Formula: C10 H6 N4 O5
• Calculated formula: C10 H6 N4 O5
• SMILES: O=n1c(c(N(=O)=O)ccc1)c1ncccc1N(=O)=O
• Title of publication: A competition between O⋯N and O⋯C through space interactions in the crystal structures of 3,3′-dinitro-2,2′-bipyridine N-oxides and N,N′-dioxides
• Authors of publication: O'Leary, Jane; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 941
• a: 9.873 ± 0.002 Å
• b: 10.671 ± 0.002 Å
• c: 10.578 ± 0.002 Å
• α: 90°
• β: 104.58 ± 0.03°
• γ: 90°
• Cell volume: 1078.6 ± 0.4 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No