Information card for entry 7039589

Structure parameters

• Formula: C32 H48 N6 O3 S2
• Calculated formula: C32 H48 N6 O3 S2
• Title of publication: Synthesis and structural characterization of anion complexes with azacalix[2]dipyrrolylmethane: effect of anion charge on the conformation of the macrocycle.
• Authors of publication: Guchhait, Tapas; Mani, Ganesan; Schulzke, Carola
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 11781 - 11790
• a: 11.66 ± 0.009 Å
• b: 11.998 ± 0.009 Å
• c: 11.826 ± 0.009 Å
• α: 90°
• β: 92.19 ± 0.02°
• γ: 90°
• Cell volume: 1653 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No