Information card for entry 4506073

Structure parameters

• Chemical name: SVP-3N-MA (3-pyridyl)-CONH-(2-pyridyl), HOOC-(CH2)-COOH
• Formula: C14 H13 N3 O5
• Calculated formula: C14 H13 N3 O5
• SMILES: n1cc(ccc1)C(=O)Nc1ncccc1.C(=O)(O)CC(=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: 31.2168 ± 0.0018 Å
• b: 4.794 ± 0.0003 Å
• c: 22.7743 ± 0.0013 Å
• α: 90°
• β: 128.375 ± 0.002°
• γ: 90°
• Cell volume: 2671.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No