Information card for entry 4349954

Structure parameters

• Formula: C36 H36 N26 Na2 O29
• Calculated formula: C36 H36 N26 Na2 O29
• SMILES: O=C1N2C3N4C5=[O][Na]([O]=C6N7C8N(CN9C(=O)N%10C%11N(C(=O)N(C7)C9%11)CN7C(=O)N9CN%11C%12N%13CN%14C(=[O][Na]([O]=C%13N%13C%12N(C%11=O)CN%11C%12N(C(=O)N(C2)C%12N(C%11=O)C4)C%13)([OH2])([OH2])[OH2])N(C7C9%14)C%10)C(=O)N2CN1C3N5CN6C82)([OH2])([OH2])([OH2])[OH2].O.[O-]N=O.O.[O-]N=O.O.O.O.O
• Title of publication: Controlled nitrite anion encapsulation and release in the molecular cavity of decamethylcucurbit[5]uril: solution and solid state studies
• Authors of publication: Lin, Jing-Xiang; Chen, Yu-Xi; Zhao, Dan; Chen, Yu; Lu, Xiu-Qiang; Lü, Jian; Cao, Rong
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 303
• a: 31.578 ± 0.005 Å
• b: 14.455 ± 0.002 Å
• c: 12.057 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5503.5 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.3141
• Weighted residual factors for all reflections included in the refinement: 0.3177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0458
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No