Information card for entry 4510903

Structure parameters

• Formula: C10 H10 Cl2 N2 O2
• Calculated formula: C10 H10 Cl2 N2 O2
• SMILES: c1cc(cc[n+]1O)c1cc[n+](cc1)O.[Cl-].[Cl-]
• Title of publication: ProtonatedN,N′-Dioxide-4,4′-bipyridine, an Interesting Synthon for the Building of Polar H-Bonded Networks?
• Authors of publication: Leblanc, Nicolas; Allain, Magali; Mercier, Nicolas; Cariati, Elena
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5200
• a: 7.0757 ± 0.0001 Å
• b: 16.7851 ± 0.0002 Å
• c: 9.8164 ± 0.0001 Å
• α: 90°
• β: 94.27 ± 0.01°
• γ: 90°
• Cell volume: 1162.62 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No