Information card for entry 7104387

Structure parameters

• Formula: C44 H45 N5 O3
• Calculated formula: C44 H41 N5 O3
• SMILES: O=C(Nc1ccccc1)Nc1ccc(cc1C#Cc1nc(ccc1)C#Cc1cc(ccc1NC(=O)Nc1ccccc1)C(C)(C)C)C(C)(C)C.OC
• Title of publication: Protonation activates anion binding and alters binding selectivity in new inherently fluorescent 2,6-bis(2-anilinoethynyl)pyridine bisureas.
• Authors of publication: Carroll, Calden N; Berryman, Orion B; Johnson, 2nd, Charles A; Zakharov, Lev N; Haley, Michael M; Johnson, Darren W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 2520 - 2522
• a: 15.977 ± 0.004 Å
• b: 17.51 ± 0.005 Å
• c: 17.934 ± 0.005 Å
• α: 115.738 ± 0.006°
• β: 92.041 ± 0.005°
• γ: 115.933 ± 0.005°
• Cell volume: 3903.6 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2026
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No