Information card for entry 7039581

Structure parameters

• Formula: C36 H56 N8 O8
• Calculated formula: C36 H56 N8 O8
• 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: 11.231 ± 0.002 Å
• b: 13.224 ± 0.003 Å
• c: 13.496 ± 0.003 Å
• α: 86.976 ± 0.006°
• β: 88.508 ± 0.006°
• γ: 85.74 ± 0.006°
• Cell volume: 1995.6 ± 0.7 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: 0.3297
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.2528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No