Information card for entry 7156568

Structure parameters

• Chemical name: Macrocycle M4b (tetramethoxy)
• Formula: C46 H48 N4 O14
• Calculated formula: C46 H48 N4 O14
• Title of publication: New tetralactam hosts for squaraine dyes.
• Authors of publication: Dempsey, Janel M.; Zhang, Qi-Wei; Oliver, Allen G.; Smith, Bradley D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 46
• Pages of publication: 8976 - 8983
• a: 16.251 ± 0.0017 Å
• b: 20.991 ± 0.002 Å
• c: 16.6756 ± 0.0017 Å
• α: 90°
• β: 96.331 ± 0.002°
• γ: 90°
• Cell volume: 5653.8 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No