Information card for entry 2207422

Structure parameters

• Chemical name: Benzimidazolium hydrogen nitroterephthalate
• Formula: C15 H11 N3 O6
• Calculated formula: C15 H11 N3 O6
• SMILES: [nH]1c[nH+]c2ccccc12.N(=O)(=O)c1c(C(=O)[O-])ccc(c1)C(=O)O
• Title of publication: Benzimidazolium hydrogen nitroterephthalate
• Authors of publication: Tian-Tian Pan; Jia-Geng Liu; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o3996 - o3997
• a: 8.445 ± 0.006 Å
• b: 9.076 ± 0.004 Å
• c: 9.755 ± 0.004 Å
• α: 98.051 ± 0.002°
• β: 91.905 ± 0.002°
• γ: 97.891 ± 0.002°
• Cell volume: 732.3 ± 0.7 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: 0.059
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes