Information card for entry 7006578

Structure parameters

• Formula: C91 H122 Cl4 N12 O23 S6 Zn6
• Calculated formula: C91 H114 Cl4 N12 O23 S6 Zn6
• Title of publication: Controlled formation and topologies of thiophenolate-based macrocycles: rings, cylinders and bowls.
• Authors of publication: Christensen, Aase; Mayer, Christoph; Jensen, Frank; Bond, Andrew D.; McKenzie, Christine J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 1
• Pages of publication: 108 - 120
• a: 16.254 ± 0.0004 Å
• b: 46.4678 ± 0.0012 Å
• c: 16.561 ± 0.0003 Å
• α: 90°
• β: 108.158 ± 0.001°
• γ: 90°
• Cell volume: 11885.4 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1986
• Residual factor for significantly intense reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.3244
• Weighted residual factors for all reflections included in the refinement: 0.3889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No