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Information card for entry 7104387
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7104387.cif |
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Original paper (by DOI) | HTML |
Formula | C44 H45 N5 O3 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7104387.html
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