Information card for entry 1515403

Structure parameters

• Formula: C52.69 H51.38 Cl1.38 N8 O8
• Calculated formula: C52.69 H50 Cl1.36 N8 O8
• SMILES: O=C(Nc1ccc(cc1C#Cc1ccc2c(n1)c1nc(C#Cc3cc(ccc3NC(=O)Nc3ccc(cc3)N(=O)=O)C(C)(C)C)ccc1cc2)C(C)(C)C)Nc1ccc(cc1)N(=O)=O.ClCCl.OC.OC
• 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: 13.5061 ± 0.0005 Å
• b: 13.6726 ± 0.0005 Å
• c: 15.5153 ± 0.0005 Å
• α: 112.007 ± 0.002°
• β: 103.362 ± 0.002°
• γ: 102.907 ± 0.002°
• Cell volume: 2427.06 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No