Information card for entry 4506065

Structure parameters

• Chemical name: SVP-4N-PA (4-pyridyl)-CONH-(2-pyridyl), HOOC-(CH2)5-COOH
• Formula: C18 H21 N3 O5
• Calculated formula: C18 H21 N3 O5
• SMILES: n1ccc(cc1)C(=O)Nc1ncccc1.C(=O)(O)CCCCCC(=O)O
• Title of publication: Establishing Supramolecular Control over Solid-State Architectures: A Simple Mix and Match Strategy
• Authors of publication: Aakeröy, Christer B.; Panikkattu, Sheelu V.; DeHaven, Baillie; Desper, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2579
• a: 7.5855 ± 0.0012 Å
• b: 21.675 ± 0.003 Å
• c: 11.1031 ± 0.0016 Å
• α: 90°
• β: 96.05 ± 0.009°
• γ: 90°
• Cell volume: 1815.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.154
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No