Information card for entry 7115813

Structure parameters

• Chemical name: 1-[2-(1H-imidazol-4-yl)ethyl]-3-(4-methylphenyl)urea
• Formula: C13 H16 N4 O
• Calculated formula: C13 H16 N4 O
• SMILES: O=C(NCCc1nc[nH]c1)Nc1ccc(cc1)C
• Title of publication: Highly interlocked anion-bridged supramolecular networks from interrupted imidazole-urea gels
• Authors of publication: Samuel J. James; Andrea Perrin; Christopher D. Jones; Dmitry S. Yufit; Jonathan W. Steed
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12851
• a: 9.252 ± 0.0003 Å
• b: 10.1218 ± 0.0003 Å
• c: 13.0422 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1221.36 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No