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Information card for entry 1545853
Preview
Coordinates | 1545853.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H50 N4 O4 |
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Calculated formula | C46 H50 N4 O4 |
SMILES | Oc1cc(cc(O)c1)C.Oc1cc(cc(O)c1)C.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.c12cccc3c1c1c(cc3)cccc1cc2 |
Title of publication | Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) |
Authors of publication | Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. |
Journal of publication | IUCrJ |
Year of publication | 2016 |
Journal volume | 3 |
Journal issue | 2 |
Pages of publication | 102 - 107 |
a | 8.921 ± 0.005 Å |
b | 10.723 ± 0.006 Å |
c | 10.954 ± 0.006 Å |
α | 67.417 ± 0.01° |
β | 81.183 ± 0.009° |
γ | 78.367 ± 0.008° |
Cell volume | 944.3 ± 0.9 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.1212 |
Residual factor for significantly intense reflections | 0.0736 |
Weighted residual factors for significantly intense reflections | 0.187 |
Weighted residual factors for all reflections included in the refinement | 0.209 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1545853.html
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Users of the data should acknowledge the original authors of the
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