Information card for entry 2226082

Structure parameters

• Chemical name: 3,3'-(<i>p</i>-Phenylenedimethylene)di-1<i>H</i>-imidazol-1-ium bis(4-nitrobenzoate)–4-nitrobenzoic acid (1/2)
• Formula: C42 H34 N8 O16
• Calculated formula: C42 H34 N8 O16
• SMILES: c1cc(ccc1N(=O)=O)C(=O)[O-].c1(ccc(cc1)C(=O)O)N(=O)=O.n1(c[nH+]cc1)Cc1ccc(Cn2c[nH+]cc2)cc1.c1(ccc(cc1)C(=O)[O-])N(=O)=O.c1(ccc(cc1)C(=O)O)N(=O)=O
• Title of publication: 3,3'-(<i>p</i>-Phenylenedimethylene)di-1<i>H</i>-imidazol-1-ium bis(4-nitrobenzoate)–4-nitrobenzoic acid (1/2)
• Authors of publication: Dong, Gui-Ying; Liu, Xin-Hua; Liu, Tong-Fei; Khan, Islam Ullah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1485
• a: 7.2659 ± 0.0015 Å
• b: 12.689 ± 0.003 Å
• c: 13.028 ± 0.003 Å
• α: 112.94 ± 0.03°
• β: 102.49 ± 0.03°
• γ: 101.94 ± 0.03°
• Cell volume: 1021.8 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• 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: 0.1508
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes