Information card for entry 1101008

Structure parameters

• Common name: n-dodecylurea
• Formula: C13 H28 N2 O
• Calculated formula: C13 H28 N2 O
• SMILES: C(CCCCCCCCCCC)NC(=O)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: 42.43 ± 0.01 Å
• b: 7.5982 ± 0.0018 Å
• c: 9.295 ± 0.002 Å
• α: 90°
• β: 95.624 ± 0.004°
• γ: 90°
• Cell volume: 2982.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1497
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No