Information card for entry 7039584

Structure parameters

• Formula: C47 H62 N6 O5
• Calculated formula: C47 H62 N6 O5
• 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: 12.8015 ± 0.0008 Å
• b: 13.1729 ± 0.0008 Å
• c: 14.8039 ± 0.0008 Å
• α: 72.028 ± 0.003°
• β: 87.892 ± 0.003°
• γ: 70.142 ± 0.003°
• Cell volume: 2227 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No