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Information card for entry 1513569
Preview
Coordinates | 1513569.cif |
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Original paper (by DOI) | HTML |
Formula | C44 H40 N6 O4 |
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Calculated formula | C44 H40 N6 O4 |
SMILES | n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.Cc1cc(O)cc(c1)O.Cc1cc(O)cc(c1)O |
Title of publication | Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters |
Authors of publication | Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R. |
Journal of publication | IUCrJ |
Year of publication | 2014 |
Journal volume | 1 |
Journal issue | 1 |
Pages of publication | 8 - 18 |
a | 8.7711 ± 0.0006 Å |
b | 10.0113 ± 0.001 Å |
c | 12.0057 ± 0.0009 Å |
α | 67.978 ± 0.008° |
β | 78.03 ± 0.006° |
γ | 69.224 ± 0.008° |
Cell volume | 910.38 ± 0.15 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0445 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.0983 |
Weighted residual factors for all reflections included in the refinement | 0.1021 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation probe | x-ray |
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/1513569.html
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Users of the data should acknowledge the original authors of the
structural data.