Information card for entry 7241512

Structure parameters

• Formula: C21 H39 Br0.74 Cl1.26 N5 O6
• Calculated formula: C21 H39 Br0.738 Cl1.262 N5 O6
• Title of publication: A different approach: highly encapsulating macrocycles being used as organic tectons in the building of CPs
• Authors of publication: Esteban-Muriel, Agustín; Laglera-Gándara, Carlos J.; Mato-Iglesias, Marta; Tripier, Raphaël; Beyler, Maryline; de Blas, Andrés; Rodríguez-Blas, Teresa
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 453 - 464
• a: 8.3269 ± 0.0002 Å
• b: 18.7143 ± 0.0005 Å
• c: 16.6875 ± 0.0005 Å
• α: 90°
• β: 99.729 ± 0.003°
• γ: 90°
• Cell volume: 2563.05 ± 0.12 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No