Information card for entry 7050100

Structure parameters

• Formula: C6 H18 N4 O4
• Calculated formula: C6 H18 N4 O4
• SMILES: C(=O)(N)N.C(O)CCCO.C(=O)(N)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: 5.2046 ± 0.0003 Å
• b: 7.3638 ± 0.0004 Å
• c: 14.6064 ± 0.0008 Å
• α: 90°
• β: 98.604 ± 0.003°
• γ: 90°
• Cell volume: 553.5 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No