Information card for entry 1571679

Structure parameters

• Chemical name: (5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-κ<i>N</i>^1^)(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)zinc(II) perchlorate
• Formula: C14 H26 Cl F N6 O6 Zn
• Calculated formula: C14 H26 Cl F N6 O6 Zn
• SMILES: [Zn]123(N4C(=O)C(F)=CNC4=O)[NH]4CC[NH]2CCC[NH]3CC[NH]1CCC4.Cl(=O)(=O)(=O)[O-]
• Title of publication: (5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-κN 1)(1,4,8,11-tetraazacyclotetradecane-κ4 N)zinc(II) perchlorate
• Authors of publication: Ichimaru, Yoshimi; Kato, Koichi; Jin, Wanchun; Kurihara, Masaaki; Kurosaki, Hiromasa
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 5
• Pages of publication: x240431
• a: 9.8065 ± 0.0002 Å
• b: 12.5029 ± 0.0003 Å
• c: 16.1592 ± 0.0003 Å
• α: 90°
• β: 95.599 ± 0.002°
• γ: 90°
• Cell volume: 1971.82 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No