Information card for entry 1550031

Structure parameters

• Formula: C17 H28 N2 O
• Calculated formula: C17 H28 N2 O
• SMILES: O=C(Nc1cc(ccc1)C)N(C(C)C)C(C)C.C1CCCCC1
• Title of publication: A new family of urea-based low molecular-weight organogelators for environmental remediation: the influence of structure.
• Authors of publication: Peveler, William J.; Packman, Hollie; Alexander, Shirin; Chauhan, Raamanand R.; Hayes, Lilian M.; Macdonald, Thomas J.; Cockcroft, Jeremy K.; Rogers, Sarah; Aarts, Dirk G. A. L.; Carmalt, Claire J.; Parkin, Ivan P.; Bear, Joseph C.
• Journal of publication: Soft matter
• Year of publication: 2018
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 8821 - 8827
• a: 8.8209 ± 0.0001 Å
• b: 19.6496 ± 0.0002 Å
• c: 20.2318 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3506.72 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No