Information card for entry 2017874

Structure parameters

• Common name: 4-[[[6-[[[<i>N</i>-[3-(benzylamino)-3-oxo-propyl]carbamimidoyl]amino]methyl] pyridine-2-carbonyl]amino]methyl]benzoic acid monohydrate
• Chemical name: <i>N</i>-[2-(benzylaminocarbonyl)ethyl]-<i>N</i>'-{6-[(4- carboxylatobenzyl)aminocarbonyl]-2-pyridylmethyl}guanidinium monohydrate
• Formula: C26 H30 N6 O5
• Calculated formula: C26 H30 N6 O5
• SMILES: O=C([O-])c1ccc(cc1)CNC(=O)c1nc(ccc1)CNC(=[NH2+])NCCC(=O)NCc1ccccc1.O
• 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: 11.0848 ± 0.0009 Å
• b: 11.5591 ± 0.0007 Å
• c: 11.9676 ± 0.0011 Å
• α: 99.956 ± 0.005°
• β: 98.908 ± 0.003°
• γ: 117.818 ± 0.004°
• Cell volume: 1286.03 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1078
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes