Information card for entry 1100994

Structure parameters

• Common name: 1,5-diureidoalkane
• Formula: C7 H16 N4 O2
• Calculated formula: C7 H16 N4 O2
• SMILES: NC(=O)NCCCCCNC(=O)N
• Title of publication: Three-dimensional supramolecular assembly having infinite two-dimensional interlocking networks built up only from simple and non-rigid organic molecules via hydrogen bonds. Crystal structures of α,ω-diureidoalkanes H~2~N(CO)NH–(CH~2~)n–NH(CO)NH~2~ with n=4 and 5
• Authors of publication: Eda, Kazuo; Okazaki, Tadashi; Yamamura, Kimiaki; Hashimoto, Masao
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2005
• Journal volume: 752
• Journal issue: 1-3
• Pages of publication: 93 - 97
• a: 8.2002 ± 0.0014 Å
• b: 13.084 ± 0.002 Å
• c: 9.2354 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 990.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No