Information card for entry 7225045

Structure parameters

• Common name: agomelatine iodine ‒ triiodide
• Chemical name: agomelatine hemitriiodide iodine
• Formula: C60 H68 I8 N4 O8
• Calculated formula: C60 H70 I8 N4 O8
• Title of publication: Iodine salts of the pharmaceutical compound agomelatine: the effect of the symmetric H-bond on amide protonation
• Authors of publication: Skořepová, Eliška; Hušák, Michal; Ridvan, Luděk; Tkadlecová, Marcela; Havlíček, Jaroslav; Dušek, Michal
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4518
• a: 13.1828 ± 0.0004 Å
• b: 14.6064 ± 0.0005 Å
• c: 18.7024 ± 0.0012 Å
• α: 89.99 ± 0.004°
• β: 75.962 ± 0.004°
• γ: 73.901 ± 0.003°
• Cell volume: 3347.9 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for significantly intense reflections: 1.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No