Information card for entry 2208644

Structure parameters

• Chemical name: N^2^-benzoyl-N^1^-(4-methylphenyl)-N^3^-pyridinioguanidin-3-ide
• Formula: C20 H18 N4 O
• Calculated formula: C20 H18 N4 O
• SMILES: O=C(/N=C(/Nc1ccc(cc1)C)N=n1ccccc1)c1ccccc1
• Title of publication: Polyfunctionalized pyridinium <i>N</i>-benzoylguanidine: <i>N</i>^2^-benzoyl-<i>N</i>^1^-(4-methylphenyl)-<i>N</i>^3^-pyridinioguanidin-3-ide
• Authors of publication: Cunha, Silvio; Vencato, Ivo; Rodrigues Jr, Manoel T.; Macedo Jr, Fernando C. de; Sabino, Jose R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1408 - o1410
• a: 17.182 ± 0.003 Å
• b: 6.66 ± 0.001 Å
• c: 14.73 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1685.6 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No