Information card for entry 7038915

Structure parameters

• Formula: C84 H69 B2 F48 Mg N O6 Se2
• Calculated formula: C84 H65 B2 F48 Mg N O6 Se2
• 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: 12.792 ± 0.002 Å
• b: 13.802 ± 0.002 Å
• c: 13.953 ± 0.002 Å
• α: 83.273 ± 0.007°
• β: 73.413 ± 0.006°
• γ: 84.567 ± 0.007°
• Cell volume: 2339.9 ± 0.6 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: 0.1101
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No