Information card for entry 7712533

Structure parameters

• Formula: C11 H23 Cl F N7 O3 Zn
• Calculated formula: C11 H23 Cl F N7 O3 Zn
• SMILES: [Zn]123([N](CC[NH2]1)(CC[NH2]2)CC[NH2]3)n1c(=O)c(nc(F)c1)C(=O)N.[Cl-].O
• Title of publication: A tris(2-aminoethyl)amine-based zinc complex as a highly water-soluble drug carrier for the anti-COVID-19 drug favipiravir: a joint experimental and theoretical study.
• Authors of publication: Hajibabaei, Farshid; Sanei Movafagh, Samaneh; Salehzadeh, Sadegh; Gable, Robert William
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 7.5403 ± 0.0015 Å
• b: 10.171 ± 0.002 Å
• c: 11.342 ± 0.002 Å
• α: 79.19 ± 0.03°
• β: 88.86 ± 0.03°
• γ: 74.13 ± 0.03°
• Cell volume: 821.4 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No