Information card for entry 7214317

Structure parameters

• Formula: C53 H62 N5 O5
• Calculated formula: C50 H55 N5 O5
• Title of publication: Synthesis and solid-state structures of a macrocyclic receptor based on the 2,6-bis(2-anilinoethynyl)pyridine scaffold
• Authors of publication: Engle, Jeffrey M.; Singh, Pushpinder S.; Vonnegut, Chris L.; Zakharov, Lev N.; Johnson, Darren W.; Haley, Michael M.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3703
• a: 24.0752 ± 0.0018 Å
• b: 9.9609 ± 0.0007 Å
• c: 45.509 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10913.5 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No