Information card for entry 7043506

Structure parameters

• Formula: C76 H111 Br4 N10 O8 S
• Calculated formula: C76 H111 Br4 N10 O8 S
• Title of publication: Fixation of Atmospheric CO2 as Novel Carbonate-(Water)2-Carbonate Cluster and Entrapment of Double Sulfate Within Linear Tetrameric Barrel of Neutral Bis-Urea Scaffold
• Authors of publication: Manna, Utsab; Kayal, Santanu; Samanta, Soham; Das, Gopal
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.8001 ± 0.0008 Å
• b: 16.2776 ± 0.0007 Å
• c: 20.7926 ± 0.0009 Å
• α: 74.842 ± 0.004°
• β: 84.573 ± 0.004°
• γ: 84.538 ± 0.004°
• Cell volume: 4151.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.326
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No