Information card for entry 7125354

Structure parameters

• Chemical name: Fentanyl citrate hydrate
• Formula: C224 H306 N16 O74
• Calculated formula: C224 H304 N16 O73
• Title of publication: H-Bonded anion-anion complexes in fentanyl citrate polymorphs and solvates.
• Authors of publication: Barbas, Rafael; Prohens, Rafel; Bauzá, Antonio; Franconetti, Antonio; Frontera, Antonio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2019
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 115 - 118
• a: 34.603 ± 0.002 Å
• b: 9.5694 ± 0.0006 Å
• c: 20.2633 ± 0.0012 Å
• α: 90°
• β: 120.599 ± 0.002°
• γ: 90°
• Cell volume: 5775.5 ± 0.6 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: 0.0766
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No