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Information card for entry 4116550
Preview
Coordinates | 4116550.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H32 Cl6 N8 O4 |
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Calculated formula | C26 H32 Cl6 N8 O4 |
SMILES | O=c1nc([nH]c(c1)C)NC(=O)NC(C)(C)c1cccc(c1)C(NC(=O)Nc1[nH]c(cc(=O)n1)C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl |
Title of publication | Cooperative Dynamics in Duplexes of Stacked Hydrogen-Bonded Moieties |
Authors of publication | Brigitte J. B. Folmer; Rint P. Sijbesma; Huub Kooijman; Anthony L. Spek; E. W. Meijer |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 1999 |
Journal volume | 121 |
Pages of publication | 9001 - 9007 |
a | 33.441 ± 0.004 Å |
b | 10.835 ± 0.0017 Å |
c | 25.571 ± 0.003 Å |
α | 90° |
β | 120.65 ± 0.06° |
γ | 90° |
Cell volume | 7971 ± 5 Å3 |
Cell temperature | 150 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0802 |
Residual factor for significantly intense reflections | 0.0705 |
Weighted residual factors for significantly intense reflections | 0.1903 |
Weighted residual factors for all reflections included in the refinement | 0.1977 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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