Information card for entry 4328216

Structure parameters

• Formula: C86 H132 N22 O22 S
• Calculated formula: C86 H132 N22 O22 S
• SMILES: C(CNC(=O)Nc1cc(ccc1)N(=O)=O)N(CCNC(=O)Nc1cc(ccc1)N(=O)=O)CCNC(=O)Nc1cc(ccc1)N(=O)=O.S(=O)(=O)([O-])[O-].C(CCC)[N+](CCCC)(CCCC)CCCC.C(CNC(=O)Nc1cc(ccc1)N(=O)=O)N(CCNC(=O)Nc1cc(N(=O)=O)ccc1)CCNC(=O)Nc1cc(ccc1)N(=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Oxyanion-Encapsulated Caged Supramolecular Frameworks of a Tris(urea) Receptor: Evidence of Hydroxide- and Fluoride-Ion-Induced Fixation of Atmospheric CO2 as a Trapped CO32- Anion
• Authors of publication: Sandeep Kumar Dey; Romen Chutia; Gopal Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1727 - 1738
• a: 22.9827 ± 0.001 Å
• b: 13.3103 ± 0.0006 Å
• c: 33.5349 ± 0.0015 Å
• α: 90°
• β: 98.705 ± 0.002°
• γ: 90°
• Cell volume: 10140.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No