Information card for entry 1550030

Structure parameters

• Formula: C14 H22 N2 O
• Calculated formula: C14 H22 N2 O
• SMILES: O=C(Nc1ccc(cc1)C)N(C(C)C)C(C)C
• 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: 12.9354 ± 0.0002 Å
• b: 11.92 ± 0.0002 Å
• c: 27.3126 ± 0.0004 Å
• α: 90°
• β: 93.311 ± 0.001°
• γ: 90°
• Cell volume: 4204.3 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0524
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No