Information card for entry 1100998

Structure parameters

• Common name: n-heptylurea
• Formula: C8 H18 N2 O
• Calculated formula: C8 H18 N2 O
• SMILES: C(CCCCCC)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: 14.407 ± 0.004 Å
• b: 7.529 ± 0.0018 Å
• c: 9.318 ± 0.002 Å
• α: 90°
• β: 102.426 ± 0.004°
• γ: 90°
• Cell volume: 987.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1446
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No