Information card for entry 7043505

Structure parameters

• Formula: C54 H92 Br2 Cl2 N6 O2
• Calculated formula: C54 H92 Br2 Cl2 N6 O2
• 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: 15.301 ± 0.0005 Å
• b: 25.2965 ± 0.0008 Å
• c: 31.7134 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12275 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.2381
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No