Information card for entry 7230791

Structure parameters

• Formula: C87 H138 N16 O3 S6
• Calculated formula: C87 H138 N16 O3 S6
• Title of publication: Cyclic (H2O)6confined hexameric host–guest assemblies and aerial CO2fixation by electron-rich neutral urea/thiourea scaffolds
• Authors of publication: Manna, Utsab; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 26
• Pages of publication: 3741
• a: 30.643 ± 0.004 Å
• b: 13.4778 ± 0.0016 Å
• c: 23.218 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9589 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2414
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No