Information card for entry 7038914

Structure parameters

• Formula: C84 H69 B2 F48 Mg N O6 S2
• Calculated formula: C84 H65 B2 F48 Mg N O6 S2
• Title of publication: Complexes of Group 2 dications with soft thioether- and selenoether-containing macrocycles.
• Authors of publication: Levason, William; Pugh, David; Purkis, Jamie M.; Reid, Gillian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7900 - 7911
• a: 12.778 ± 0.003 Å
• b: 13.713 ± 0.004 Å
• c: 14.08 ± 0.004 Å
• α: 84.199 ± 0.011°
• β: 71.851 ± 0.009°
• γ: 85.416 ± 0.011°
• Cell volume: 2329.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1374
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No