Information card for entry 1101010

Structure parameters

• Common name: n-tridecylurea
• Formula: C14 H30 N2 O
• Calculated formula: C14 H30 N2 O
• SMILES: C(CCCCCCCCCCCC)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: 23.124 ± 0.008 Å
• b: 7.542 ± 0.002 Å
• c: 9.299 ± 0.003 Å
• α: 90°
• β: 99.751 ± 0.007°
• γ: 90°
• Cell volume: 1598.3 ± 0.9 ų
• Cell temperature: 314 ± 2 K
• Ambient diffraction temperature: 314 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2381
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.687
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No