Information card for entry 2017873

Structure parameters

• Common name: 4-[[[6-[[(<i>N</i>-benzylcarbamimidoyl)amino]methyl]pyridine-2- carbonyl]amino]methyl]benzoic acid
• Chemical name: <i>N</i>-benzyl-<i>N</i>'-{6-[(4-carboxylatobenzyl)aminocarbonyl]- 2-pyridylmethyl}guanidinium
• Formula: C23 H23 N5 O3
• Calculated formula: C23 H23 N5 O3
• SMILES: O=C([O-])c1ccc(cc1)CNC(=O)c1nc(ccc1)CNC(=[NH2+])NCc1ccccc1
• Title of publication: Dimeric supramolecular motifs of two carboxylate–guanidinium compounds
• Authors of publication: Ashiq, Muhammad Irfan; Hussain, Ishtiaq; Dixon, Sally; Light, Mark E.; Kilburn, Jeremy D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o455 - o458
• a: 8.1826 ± 0.0003 Å
• b: 18.153 ± 0.0007 Å
• c: 13.4723 ± 0.0004 Å
• α: 90°
• β: 92.601 ± 0.002°
• γ: 90°
• Cell volume: 1999.1 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes