Information card for entry 2017729

Structure parameters

• Common name: 18-Crown-6 propane-1,3-diaminium tetrachlorozincate(II) clathrate
• Chemical name: propane-1,3-diaminium tetrachloridozincate(II)‒ 1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)
• Formula: C15 H36 Cl4 N2 O6 Zn
• Calculated formula: C15 H36 Cl4 N2 O6 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].O1CCOCCOCCOCCOCCOCC1.[NH3+]CCC[NH3+]
• Title of publication: Propane-1,3-diaminium tetrachloridozincate(II) 18-crown-6 clathrate
• Authors of publication: Zhao, Min Min; Qu, Zhi Rong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m188 - m190
• a: 9.134 ± 0.003 Å
• b: 9.862 ± 0.003 Å
• c: 27.81 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2505.1 ± 1.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes