Information card for entry 7038920

Structure parameters

• Formula: C87 H58 B2 Ca Cl2 F48 N2 O4 S2
• Calculated formula: C87 H58 B2 Ca Cl2 F48 N2 O4 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: 17.101 ± 0.012 Å
• b: 17.138 ± 0.013 Å
• c: 20.115 ± 0.015 Å
• α: 111.727 ± 0.009°
• β: 94.775 ± 0.009°
• γ: 116.229 ± 0.006°
• Cell volume: 4692 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3336
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No