Information card for entry 7106806

Structure parameters

• Common name: Unsat Dimer from acetone
• Formula: C16 H26 N2 O2
• Calculated formula: C16 H26 N2 O2
• SMILES: O=C1N(C(/C=C/N2C(=O)CCCCC2)C)CCCCC1
• Title of publication: A simple chemical model for clathrate hydrate inhibition by polyvinylcaprolactam
• Authors of publication: John Davenport; Osama Musa; Martin Paterson; Marc-Oliver Piepenbrock; Katharina Fucke; Jonathan Steed
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9891
• a: 6.6087 ± 0.0014 Å
• b: 9.292 ± 0.002 Å
• c: 13.114 ± 0.003 Å
• α: 109.1 ± 0.01°
• β: 98.253 ± 0.011°
• γ: 91.17 ± 0.008°
• Cell volume: 751.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No