Information card for entry 7038916

Structure parameters

• Formula: C80 H48 B2 Ca F48 N8
• Calculated formula: C80 H48 B2 Ca F48 N8
• 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: 15.691 ± 0.003 Å
• b: 15.691 ± 0.003 Å
• c: 18.386 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4526.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2632
• Weighted residual factors for all reflections included in the refinement: 0.2889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No