Information card for entry 7208901

Structure parameters

• Chemical name: 3,3'-AzoPy-SA (3-pyridyl)-N=N-(3-pyridyl), HOOC-(CH2)2-COOH
• Formula: C14 H14 N4 O4
• Calculated formula: C14 H14 N4 O4
• SMILES: c1c(/N=N/c2cnccc2)cccn1.C(=O)(O)CCC(=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: 11.9092 ± 0.0007 Å
• b: 5.2342 ± 0.0003 Å
• c: 11.3589 ± 0.0007 Å
• α: 90°
• β: 91.198 ± 0.003°
• γ: 90°
• Cell volume: 707.9 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No