Information card for entry 4349953

Structure parameters

• Formula: C40 H50 N22 Na2 O30.75
• Calculated formula: C40 H50 N22 Na2 O30.75
• SMILES: [Na]1234([O]=C5N6CN7C(=[O]4)N4C8(C)C7(C)N7C9=[O][Na]%10%11%12([O]=C%13N%14C(N5CN5C(=[O]2)N2CN%15C(=[O]1)N1CN%16C(=[O]3)N(C3(C%16(C)N(C(=[O]%10)N3CN89)CN3C(=[O]%11)N(C%15(C13C)C)CN1C(=[O]%12)N(C%14)C5(C21C)C)C)C4)(C)C6(N%13C7)C)[OH2])[OH2].O.O.O.O.O.O.O.O.[O-]N=O.O.O.O.O.O.O.O.[O-]N=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: 10.98368 ± 0.00014 Å
• b: 14.58477 ± 0.00015 Å
• c: 19.3219 ± 0.0003 Å
• α: 90°
• β: 99.214 ± 0.0011°
• γ: 90°
• Cell volume: 3055.32 ± 0.07 ų
• Cell temperature: 100.01 ± 0.14 K
• Ambient diffraction temperature: 100.01 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No