Information card for entry 4111562

Structure parameters

• Common name: 8-5-8 dicarbamate
• Chemical name: 1,5-Bis-(N-octyl-carbamoyloxy)-pentane
• Formula: C23 H46 N2 O4
• Calculated formula: C23 H46 N2 O4
• SMILES: O=C(OCCCCCOC(=O)NCCCCCCCC)NCCCCCCCC
• Title of publication: Structure of and Competitive Adsorption in Alkyl Dicarbamate Two-Dimensional Crystals
• Authors of publication: Kibum Kim; Katherine E. Plass; Adam J. Matzger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4879 - 4887
• a: 5.048 ± 0.004 Å
• b: 10.359 ± 0.009 Å
• c: 23.59 ± 0.02 Å
• α: 84.402 ± 0.014°
• β: 88.068 ± 0.014°
• γ: 83.793 ± 0.014°
• Cell volume: 1220.2 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2346
• Residual factor for significantly intense reflections: 0.1554
• Weighted residual factors for significantly intense reflections: 0.4002
• Weighted residual factors for all reflections included in the refinement: 0.4349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No