Information card for entry 2228862

Structure parameters

• Chemical name: 2-[4-(4,5-Dihydro-1<i>H</i>-imidazol-2-yl)phenyl]-4,5-dihydro- 1<i>H</i>-imidazol-3-ium 4-aminobenzoate
• Formula: C19 H21 N5 O2
• Calculated formula: C19 H21 N5 O2
• SMILES: [O-]C(=O)c1ccc(N)cc1.N1=C(NCC1)c1ccc(cc1)C1=[NH+]CCN1
• Title of publication: 2-[4-(4,5-Dihydro-1<i>H</i>-imidazol-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-imidazol-3-ium 4-aminobenzoate
• Authors of publication: Song, Xiu-Mei; Li, Jun-Jun; Liu, Xin-Hua; Ren, Chun-Xia; Shang, Shao-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o179
• a: 7.5006 ± 0.0015 Å
• b: 29.031 ± 0.006 Å
• c: 7.9361 ± 0.0016 Å
• α: 90°
• β: 95.54 ± 0.03°
• γ: 90°
• Cell volume: 1720 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes