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Information card for entry 4505821
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| Coordinates | 4505821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,3,5-Cyclohexane tricarboxylic acid mono hydrate |
|---|---|
| Chemical name | 1,3,5-Cyclohexane tricarboxylic acid mono hydrate |
| Formula | C9 H14 O7 |
| Calculated formula | C9 H14 O7 |
| SMILES | OC(=O)C1CC(CC(C(=O)O)C1)C(=O)O.O |
| Title of publication | Four-Fold Inclined Interpenetrated and Three-Fold Parallel Interpenetrated Hydrogen Bond Networks in 1,3,5-Cyclohexanetricarboxylic Acid Hydrate and Its Molecular Complex with 4,4‘-Bipyridine |
| Authors of publication | Bhogala, Balakrishna R.; Vishweshwar, Peddy; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | 325 |
| a | 22.255 ± 0.014 Å |
| b | 6.89 ± 0.004 Å |
| c | 16.204 ± 0.012 Å |
| α | 90° |
| β | 118.34 ± 0.03° |
| γ | 90° |
| Cell volume | 2187 ± 3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505821.cif |
| 288183 | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4505821.cif |
| 179594 | 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 4/50/58. |
4505821.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4505821.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4505821.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505821.cif |
| 53942 | 2012-04-20 | cif/ Adding structures of 4505821 via cif-deposit CGI script. |
4505821.cif |
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Users of the data should acknowledge the original authors of the
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