Information card for entry 1100991

Structure parameters

• Common name: 1,4-diureidoalkane
• Formula: C6 H14 N4 O2
• Calculated formula: C6 H14 N4 O2
• SMILES: NC(=O)NCCCCNC(=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: 13.092 ± 0.003 Å
• b: 7.247 ± 0.0018 Å
• c: 9.288 ± 0.002 Å
• α: 90°
• β: 103.348 ± 0.004°
• γ: 90°
• Cell volume: 857.4 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No