Information card for entry 7230790

Structure parameters

• Formula: C43 H69 Cl N8 S3
• Calculated formula: C43 H69 Cl N8 S3
• 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: 10.343 ± 0.0009 Å
• b: 22.987 ± 0.004 Å
• c: 20.053 ± 0.002 Å
• α: 90°
• β: 100.231 ± 0.01°
• γ: 90°
• Cell volume: 4691.9 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3175
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No