Information card for entry 2212418

Structure parameters

• Chemical name: Triaqua(18-crown-6)calcium(II) tetrachlorozinc(II)
• Formula: C12 H30 Ca Cl4 O9 Zn
• Calculated formula: C12 H30 Ca Cl4 O9 Zn
• SMILES: [Ca]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([OH2])([OH2])[OH2].[Zn](Cl)(Cl)([Cl-])[Cl-]
• Title of publication: Triaqua(18-crown-6)calcium(II) tetrachlorozincate(II)
• Authors of publication: Liu, Xi; Guo, Guo-Cong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m365 - m366
• a: 12.573 ± 0.003 Å
• b: 9.489 ± 0.002 Å
• c: 20.546 ± 0.005 Å
• α: 90°
• β: 101.262 ± 0.003°
• γ: 90°
• Cell volume: 2404 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.047
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes