Information card for entry 4328214

Structure parameters

• Formula: C27 H30 N10 O9
• Calculated formula: C27 H30 N10 O9
• SMILES: N(CCNC(=O)Nc1cc(N(=O)=O)ccc1)(CCNC(=O)Nc1cc(ccc1)N(=O)=O)CCNC(=O)Nc1cc(ccc1)N(=O)=O
• 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: 13.0495 ± 0.0004 Å
• b: 13.4255 ± 0.0004 Å
• c: 19.0544 ± 0.0009 Å
• α: 99.512 ± 0.002°
• β: 98.195 ± 0.002°
• γ: 109.665 ± 0.001°
• Cell volume: 3028.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1691
• 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