Information card for entry 4510966

Structure parameters

• Common name: 3,5-dinitrobenzoic acid - 4,4'-bipyridine - 4-(dimethylamino)benzoic acid
• Chemical name: 3,5-dinitrobenzoic acid - 4,4'-bipyridine - 4-(dimethylamino)benzoic acid
• Formula: C21 H19 N4 O8
• Calculated formula: C21 H19 N4 O8
• Title of publication: Tuning Proton Behavior in a Ternary Molecular Complex
• Authors of publication: Thomas, Lynne H.; Blagden, Nicholas; Gutmann, Matthias J.; Kallay, Andras A.; Parkin, Andrew; Seaton, Colin C.; Wilson, Chick C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2770
• a: 7.7483 ± 0.0019 Å
• b: 8.67 ± 0.002 Å
• c: 15.523 ± 0.004 Å
• α: 79.944 ± 0.015°
• β: 82.471 ± 0.016°
• γ: 87.756 ± 0.017°
• Cell volume: 1017.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• 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: 0.1009
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No