Information card for entry 7050098

Structure parameters

• Formula: C17 H54 N16 O9
• Calculated formula: C17 H54 N16 O9
• SMILES: C(=O)(N)N.C(=O)(N)N.C(=O)(N)N.C(=O)(N)N.C(=O)(N)N.C(=O)(N)N.C(=O)(N)N.C(CO)O.C(CCCCCCCN)N
• Title of publication: Hydrogen-bonded chains of α,ω-diaminoalkane and α,ω-dihydroxyalkane guest molecules lead to disrupted tunnel structures in urea inclusion compounds
• Authors of publication: Lee, Sang-Ok; Kariuki, Benson M.; Harris, Kenneth D. M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 10
• Pages of publication: 1266
• a: 14.5312 ± 0.0012 Å
• b: 8.0457 ± 0.0007 Å
• c: 28.962 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3386.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0751
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No