Information card for entry 7247600

Structure parameters

• Formula: C18 H19 N3 O6
• Calculated formula: C18 H19 N3 O6
• SMILES: O=C1N(N(C(=C1)C)C)c1ccccc1.OC(=O)c1nc(ccc1)C(=O)O.O
• Title of publication: In the pursuit of a ‘disappearing’ anhydrous phase of the antipyrine–dipicolinic acid (ANT–DPA) co-crystal: explained through relative stability and charge density analyses
• Authors of publication: Akram, Sehrish; Mehmood, Arshad; Noureen, Sajida; Ahmed, Maqsood
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 46
• Pages of publication: 6478 - 6488
• a: 18.4087 ± 0.0001 Å
• b: 8.0394 ± 0.0007 Å
• c: 23.69 ± 0.002 Å
• α: 90°
• β: 91.284 ± 0.004°
• γ: 90°
• Cell volume: 3505.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.646
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No