Information card for entry 2204405

Structure parameters

• Formula: C21 H17 Cl2 N3 O8
• Calculated formula: C21 H17 Cl2 N3 O8
• SMILES: Clc1c(ccc(N(=O)=O)c1)C(=O)[O-].Clc1c(ccc(N(=O)=O)c1)C(=O)O.[nH+]1cc(cc(c1)C)C
• Title of publication: 3,5-Lutidinium‒2-chloro-4-nitrobenzoate‒2-chloro-4-nitrobenzoic acid (1/1/1)
• Authors of publication: Hiroyuki Ishida; Bilkish Rahman; Setsuo Kashino
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1661 - o1663
• a: 9.517 ± 0.003 Å
• b: 9.9163 ± 0.0019 Å
• c: 13.194 ± 0.005 Å
• α: 75.3 ± 0.02°
• β: 70.12 ± 0.03°
• γ: 80.03 ± 0.019°
• Cell volume: 1127.5 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.158
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No