Information card for entry 7225043

Structure parameters

• Chemical name: agomelatine hemitriiodide
• Formula: C15 H17.5 I1.5 N O2
• Calculated formula: C15 H17.5 I1.5 N O2
• 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: 9.4953 ± 0.0004 Å
• b: 7.4545 ± 0.0004 Å
• c: 23.2683 ± 0.001 Å
• α: 90°
• β: 92.551 ± 0.004°
• γ: 90°
• Cell volume: 1645.36 ± 0.13 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• 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: 0.048
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.1345
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9861
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No