Information card for entry 4510606

Structure parameters

• Common name: 4-dimethylaminobenzoic acid 3,5-dinitrobenzoic acid
• Chemical name: 4-dimethylaminobenzoic acid 3,5-dinitrobenzoic acid
• Formula: C16 H15 N3 O8
• Calculated formula: C16 H15 N3 O8
• SMILES: c1(C(=O)O)ccc(N(C)C)cc1.c1(C(=O)O)cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Tuning Proton Disorder in 3,5-Dinitrobenzoic Acid Dimers: the Effect of Local Environment
• Authors of publication: Jones, Andrew O. F.; Blagden, Nicholas; McIntyre, Garry J.; Parkin, Andrew; Seaton, Colin C.; Thomas, Lynne H.; Wilson, Chick C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 497
• a: 14.469 ± 0.006 Å
• b: 6.995 ± 0.002 Å
• c: 16.938 ± 0.008 Å
• α: 90°
• β: 99.715 ± 0.016°
• γ: 90°
• Cell volume: 1689.7 ± 1.2 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1114
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No