Information card for entry 7247599

Structure parameters

• Formula: C49 H47 F6 Fe
• Calculated formula: C46 H40 F6 Fe
• 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: 11.3155 ± 0.0001 Å
• b: 17.9907 ± 0.0002 Å
• c: 20.6727 ± 0.0002 Å
• α: 90°
• β: 98.456 ± 0.001°
• γ: 90°
• Cell volume: 4162.67 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No