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Information card for entry 2228469
Preview
Coordinates | 2228469.cif |
---|---|
Structure factors | 2228469.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 3,4-Dihydroxybenzoic acid pyridine monosolvate |
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Formula | C12 H11 N O4 |
Calculated formula | C12 H11 N O4 |
SMILES | c1c(c(ccc1C(=O)O)O)O.c1ccccn1 |
Title of publication | 3,4-Dihydroxybenzoic acid pyridine monosolvate |
Authors of publication | Zhu, Li-Cai |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | o3225 |
a | 11.9907 ± 0.0011 Å |
b | 9.14 ± 0.0008 Å |
c | 10.3541 ± 0.0009 Å |
α | 90° |
β | 108.042 ± 0.001° |
γ | 90° |
Cell volume | 1078.96 ± 0.17 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0533 |
Residual factor for significantly intense reflections | 0.0388 |
Weighted residual factors for significantly intense reflections | 0.0977 |
Weighted residual factors for all reflections included in the refinement | 0.1069 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228469.cif 2228469.hkl |
181205 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/84. |
2228469.cif 2228469.hkl |
176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228469.cif 2228469.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228469.cif 2228469.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228469.cif 2228469.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228469.cif 2228469.hkl |
11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228469.cif 2228469.hkl |
5790 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228462, 2228463, 2228464, 2228465, 2228466, 2228467, 2228468, 2228469, 2228470, 2228471 via cif-deposit CGI script. |
2228469.cif |
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Users of the data should acknowledge the original authors of the
structural data.