Information card for entry 7006573

Structure parameters

• Formula: C30.67 H40.67 Cl2 N4 Ni2 O8.67 S2
• Calculated formula: C30.6667 H40.6667 Cl2 N4 Ni2 O8.66667 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: 20.071 ± 0.003 Å
• b: 13.669 ± 0.0018 Å
• c: 40.076 ± 0.006 Å
• α: 90°
• β: 103.805 ± 0.007°
• γ: 90°
• Cell volume: 10677 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No