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Information card for entry 1545813
Preview
Coordinates | 1545813.cif |
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Original paper (by DOI) | HTML |
Formula | C34 H38 N2 O4 |
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Calculated formula | C34 H38 N2 O4 |
SMILES | Oc1c(c(O)ccc1)C.Oc1c(c(O)ccc1)C.n1c(c(nc(c1C)C)C)C.c1cccc(c1)c1ccccc1 |
Title of publication | Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence |
Authors of publication | Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. |
Journal of publication | IUCrJ |
Year of publication | 2016 |
Journal volume | 3 |
Journal issue | 2 |
Pages of publication | 96 - 101 |
a | 8.292 ± 0.006 Å |
b | 20.615 ± 0.015 Å |
c | 8.47 ± 0.006 Å |
α | 90° |
β | 92.435 ± 0.007° |
γ | 90° |
Cell volume | 1446.6 ± 1.8 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0807 |
Residual factor for significantly intense reflections | 0.0652 |
Weighted residual factors for significantly intense reflections | 0.1946 |
Weighted residual factors for all reflections included in the refinement | 0.2143 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
195745 (current) | 2017-04-25 | cif/ Adding structures of 1545809, 1545810, 1545811, 1545812, 1545813, 1545814, 1545815, 1545816, 1545817, 1545818, 1545819, 1545820, 1545821, 1545822, 1545823, 1545824, 1545825, 1545826, 1545827, 1545828, 1545829 via cif-deposit CGI script. |
1545813.cif |
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Users of the data should acknowledge the original authors of the
structural data.