Information card for entry 1101001

Structure parameters

• Common name: n-octylurea
• Formula: C9 H20 N2 O
• Calculated formula: C9 H20 N2 O
• SMILES: C(=O)(NCCCCCCCC)N
• Title of publication: Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study
• Authors of publication: Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2005
• Journal volume: 734
• Journal issue: 1-3
• Pages of publication: 23 - 33
• a: 32.02 ± 0.006 Å
• b: 7.4123 ± 0.0014 Å
• c: 9.3147 ± 0.0017 Å
• α: 90°
• β: 97.939 ± 0.004°
• γ: 90°
• Cell volume: 2189.6 ± 0.7 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No