Information card for entry 2104167

Structure parameters

• Formula: C8 H8 N2 O4
• Calculated formula: C8 H8 N2 O4
• Title of publication: Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles
• Authors of publication: Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: 497 - 503
• a: 12.451 ± 0.0004 Å
• b: 8.5089 ± 0.0003 Å
• c: 18.0764 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1915.09 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes