Information card for entry 7043504

Structure parameters

• Formula: C38 H56 Br2 F N5 O2
• Calculated formula: C38 H56 Br2 F N5 O2
• SMILES: Brc1c(cc(NC(=O)Nc2cc(NC(=O)Nc3cc(c(Br)cc3)C)ccc2)cc1)C.[F-].[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 9.5946 ± 0.001 Å
• b: 18.9239 ± 0.0012 Å
• c: 22.0437 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4002.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1951
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No