Information card for entry 7006574

Structure parameters

• Formula: C32 H43.5 Cl2 N4.5 Ni2 O9 S2
• Calculated formula: C32 H43.5 Cl2 N4.5 Ni2 O9 S2
• 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: 12.373 ± 0.002 Å
• b: 13.331 ± 0.002 Å
• c: 15.212 ± 0.003 Å
• α: 102.565 ± 0.004°
• β: 100.972 ± 0.004°
• γ: 117.638 ± 0.004°
• Cell volume: 2042.8 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No