Information card for entry 7125355

Structure parameters

• Chemical name: Fentanyl citrate toluene solvate
• Formula: C35 H44 N2 O8
• Calculated formula: C35 H44 N2 O8
• 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: 17.904 ± 0.0012 Å
• b: 9.6858 ± 0.0006 Å
• c: 19.3593 ± 0.0013 Å
• α: 90°
• β: 108.125 ± 0.003°
• γ: 90°
• Cell volume: 3190.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No