Information card for entry 7208903

Structure parameters

• Chemical name: 03-04BD (3-pyridyl)-N=N-(3-pyridyl), HOOC-(CH2)6-COOH
• Formula: C18 H22 N4 O4
• Calculated formula: C18 H22 N4 O4
• SMILES: c1c(cccn1)/N=N/c1cnccc1.C(=O)(O)CCCCCCC(=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: 5.468 ± 0.0006 Å
• b: 7.0381 ± 0.0007 Å
• c: 11.9358 ± 0.0012 Å
• α: 98.867 ± 0.006°
• β: 93.592 ± 0.006°
• γ: 102.392 ± 0.006°
• Cell volume: 441.09 ± 0.08 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: 0.0585
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No