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Information card for entry 4510103
Preview
Coordinates | 4510103.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H28 N2 O6 |
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Calculated formula | C28 H28 N2 O6 |
SMILES | n1ccc(CCc2ccncc2)cc1.O(c1ccc(cc1)C(=O)O)C.O=C(O)c1ccc(OC)cc1 |
Title of publication | Combinatorial Exploration of the Structural Landscape of Acid‒Pyridine Cocrystals |
Authors of publication | Mukherjee, Arijit; Desiraju, Gautam R. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 3 |
Pages of publication | 1375 |
a | 11.481 ± 0.004 Å |
b | 17.733 ± 0.005 Å |
c | 18.57 ± 0.006 Å |
α | 76.543 ± 0.005° |
β | 88.68 ± 0.006° |
γ | 81.754 ± 0.006° |
Cell volume | 3639 ± 2 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 | 0.1657 |
Residual factor for significantly intense reflections | 0.0746 |
Weighted residual factors for significantly intense reflections | 0.172 |
Weighted residual factors for all reflections included in the refinement | 0.2146 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179648 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01. |
4510103.cif |
106331 | 2014-03-15 | cif/ Adding structures of 4510097, 4510098, 4510099, 4510100, 4510101, 4510102, 4510103, 4510104, 4510105, 4510106, 4510107, 4510108, 4510109, 4510110, 4510111, 4510112, 4510113 via cif-deposit CGI script. |
4510103.cif |
All data in the COD and the database itself are dedicated to the
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CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.