Information card for entry 7052662

Structure parameters

• Formula: C8 H22 N4 O4
• Calculated formula: C8 H22 N4 O4
• SMILES: C(=O)(N)N.C(CCCCCO)O.C(=O)(N)N
• Title of publication: Structural diversity, but no polymorphism, in a homologous family of co-crystals of urea and α,ω-dihydroxyalkanes
• Authors of publication: Martí-Rujas, Javier; Kariuki, Benson M.; Hughes, Colan E.; Morte-Ródenas, Anabel; Guo, Fang; Glavcheva-Laleva, Zornitza; Taştemür, Kemal; Ooi, Li-ling; Yeo, Lily; Harris, Kenneth D. M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 7
• Pages of publication: 1515
• a: 5.1642 ± 0.0002 Å
• b: 7.4945 ± 0.0003 Å
• c: 8.4337 ± 0.0003 Å
• α: 94.823 ± 0.002°
• β: 96.022 ± 0.003°
• γ: 101.486 ± 0.003°
• Cell volume: 316.26 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No