Information card for entry 4349534

Structure parameters

• Formula: C36 H36 I2 N24 Na2 O20
• Calculated formula: C36 H36 I2 N24 Na2 O20
• SMILES: C1(=O)N2CN3C4C5N(C3=O)CN3C6C7N(C3=O)CN3C8C9N%10C(=O)N8CN7C(=O)N6CN5C(=O)N4CN4C2C2N(CN5C6C7N(C(=O)N6CN12)CN1C2C(N(C%10)C(=O)N2CN7C5=O)N(C1=O)CN9C3=O)C4=O.O.O.O.[Na+].[I-].O.O.O.[Na+].O.O.[I-]
• Title of publication: Iodine uptake and enhanced electrical conductivity in a porous coordination polymer based on cucurbit[6]uril
• Authors of publication: Lin, Jing-Xiang; Liang, Jun; Feng, Ji-Fei; Karadeniz, Bahar; Lü, Jian; Cao, Rong
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1393
• a: 11.6184 ± 0.0007 Å
• b: 15.9574 ± 0.001 Å
• c: 15.0119 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2783.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No