Information card for entry 1515404

Structure parameters

• Formula: C24 H24 N4 O4
• Calculated formula: C24 H24 N4 O4
• SMILES: O=C(Nc1c(cc(cc1)C(C)(C)C)C#Cc1ncccc1)Nc1ccc(N(=O)=O)cc1.O
• Title of publication: Exploring Anion-Induced Conformational Flexibility and Molecular Switching in a Series of Heteroaryl-Urea Receptors.
• Authors of publication: Gavette, Jesse V.; Evoniuk, Christopher J.; Zakharov, Lev N.; Carnes, Matthew E.; Haley, Michael M.; Johnson, Darren W.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 2899 - 2905
• a: 12.6483 ± 0.0016 Å
• b: 6.9763 ± 0.0009 Å
• c: 25.125 ± 0.003 Å
• α: 90°
• β: 101.115 ± 0.002°
• γ: 90°
• Cell volume: 2175.4 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No