Information card for entry 4506072

Structure parameters

• Chemical name: SVP-3N-SeA (3-pyridyl)-CONH-(2-pyridyl), HOOC-(CH2)8-COOH
• Formula: C21 H27 N3 O5
• Calculated formula: C21 H27 N3 O5
• SMILES: n1cc(ccc1)C(=O)Nc1ncccc1.C(=O)(O)CCCCCCCCC(=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: 7.5703 ± 0.0008 Å
• b: 9.6882 ± 0.001 Å
• c: 13.9977 ± 0.0014 Å
• α: 85.455 ± 0.004°
• β: 81.21 ± 0.004°
• γ: 79.358 ± 0.004°
• Cell volume: 995.74 ± 0.18 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: 0.0701
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No