Information card for entry 7101403

Structure parameters

• Formula: C72 H87 Cl3 N9 O21 Zn2
• Calculated formula: C72 H87 Cl3 N9 O20.99 Zn2
• Title of publication: Encapsulation of a (H~3~O~2~)^-^ Unit in the Aromatic Core of a Calix[6]arene Closed by Two Zn(II) Ions at the Small and Large Rims
• Authors of publication: D.Coquiere; J.Marrot; O.Reinaud
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 37
• a: 18.9573 ± 0.0007 Å
• b: 18.9573 ± 0.0007 Å
• c: 12.564 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3910.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1342
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2737
• Weighted residual factors for all reflections included in the refinement: 0.3044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No