Information card for entry 7100747

Structure parameters

• Formula: C18 H17 N3 O
• Calculated formula: C18 H17 N3 O
• SMILES: Cc1c(c(c(C(=O)NN)[nH]1)c1ccccc1)c1ccccc1
• Title of publication: Pyrrolylamidourea based anion receptors
• Authors of publication: Evans, Louise S.; Gale, Philip A.; Light, Mark E.; Quesada, Roberto
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1019
• a: 10.99 ± 0.004 Å
• b: 18.366 ± 0.009 Å
• c: 15.123 ± 0.004 Å
• α: 90°
• β: 96.53 ± 0.02°
• γ: 90°
• Cell volume: 3033 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.233
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No