Information card for entry 7038919

Structure parameters

• Formula: C80 H54 B2 Ca F48 N2 O4 Se2
• Calculated formula: C80 H54 B2 Ca F48 N2 O4 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: 13.201 ± 0.002 Å
• b: 13.554 ± 0.003 Å
• c: 14.0189 ± 0.0017 Å
• α: 77.162 ± 0.009°
• β: 63.267 ± 0.007°
• γ: 87.062 ± 0.01°
• Cell volume: 2180.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No