Information card for entry 7208902

Structure parameters

• Chemical name: (3-pyridyl)-N=N-(3-pyridyl), HOOC-(CH2)4-COOH
• Formula: C16 H18 N4 O4
• Calculated formula: C16 H18 N4 O4
• SMILES: c1c(cccn1)/N=N/c1cnccc1.C(=O)(CCCCC(=O)O)O
• Title of publication: Interdependence of structure and physical properties in co-crystals of azopyridines
• Authors of publication: Aakeröy, Christer B.; Panikkattu, Sheelu; DeHaven, Baillie; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 463
• a: 5.2025 ± 0.0004 Å
• b: 7.0703 ± 0.0006 Å
• c: 11.4579 ± 0.001 Å
• α: 99.247 ± 0.005°
• β: 102.957 ± 0.006°
• γ: 101.395 ± 0.005°
• Cell volume: 393.25 ± 0.06 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: 0.0611
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No