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Information card for entry 1545812
Preview
Coordinates | 1545812.cif |
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Original paper (by DOI) | HTML |
Formula | C29 H30 N2 O2 |
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Calculated formula | C29 H30 N2 O2 |
SMILES | n1c(c(nc(c1C)C)C)C.Oc1c(c(O)ccc1)C.c1c2c(cc3c1cccc3)cccc2 |
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 | 7.5571 ± 0.0007 Å |
b | 24.125 ± 0.002 Å |
c | 12.9363 ± 0.0013 Å |
α | 90° |
β | 92.034 ± 0.004° |
γ | 90° |
Cell volume | 2357 ± 0.4 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.085 |
Residual factor for significantly intense reflections | 0.0678 |
Weighted residual factors for significantly intense reflections | 0.1859 |
Weighted residual factors for all reflections included in the refinement | 0.205 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
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. |
1545812.cif |
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Users of the data should acknowledge the original authors of the
structural data.