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Information card for entry 4503820
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Coordinates | 4503820.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | 1:2 Co-crystal of 3HBA + 4PP |
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Chemical name | 1:2 Co-crystal of 3-hydroxybenzoic acid and 4-phenylpyridine |
Formula | C29 H24 N2 O3 |
Calculated formula | C29 H24 N2 O3 |
SMILES | OC(=O)c1cc(O)ccc1.n1ccc(cc1)c1ccccc1.n1ccc(cc1)c1ccccc1 |
Title of publication | Hierarchy of Supramolecular Synthons: Persistent Carboxylic Acid···Pyridine Hydrogen Bonds in Cocrystals That also Contain a Hydroxyl Moiety |
Authors of publication | Shattock, Tanise R.; Arora, Kapildev K.; Vishweshwar, Peddy; Zaworotko, Michael J. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2008 |
Journal volume | 8 |
Journal issue | 12 |
Pages of publication | 4533 |
a | 9.203 ± 0.016 Å |
b | 20.819 ± 0.004 Å |
c | 11.827 ± 0.002 Å |
α | 90° |
β | 93.487 ± 0.003° |
γ | 90° |
Cell volume | 2262 ± 4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0848 |
Residual factor for significantly intense reflections | 0.0534 |
Weighted residual factors for significantly intense reflections | 0.1085 |
Weighted residual factors for all reflections included in the refinement | 0.1343 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4503820.cif |
179573 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/38. |
4503820.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503820.cif |
41790 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503820 via cif-deposit CGI script. |
4503820.cif |
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Users of the data should acknowledge the original authors of the
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