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Information card for entry 7215126
Preview
| Coordinates | 7215126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H10 O2 |
|---|---|
| Calculated formula | C15 H10 O2 |
| Title of publication | Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid–a combined crystallographic and spectroscopic study. |
| Authors of publication | Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 29 |
| Pages of publication | 10187 - 10195 |
| a | 3.879 ± 0.0008 Å |
| b | 9.341 ± 0.0019 Å |
| c | 28.998 ± 0.006 Å |
| α | 90° |
| β | 90.53 ± 0.03° |
| γ | 90° |
| Cell volume | 1050.7 ± 0.4 Å3 |
| Cell temperature | 260 ± 2 K |
| Ambient diffraction temperature | 260 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1095 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1688 |
| Weighted residual factors for all reflections included in the refinement | 0.1952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.6 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215126.cif |
| 201369 | 2017-09-27 | cif/ (antanas@echidna.ibt.lt) Removing the _chemical_melting_point data item in entries 1504567, 1504568, 1507448, 1520058, 1520060, 1520061, 2013332, 2017554, 2106777, 2106778, 2202075, 4315432, 4315497, 4341465, 7215126, 7223978, 8100256, 8100736, 8102602, 8103310 since it contained the _chemical_formula_sum data item values and not the melting temperature. |
7215126.cif |
| 180482 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/51. |
7215126.cif |
| 111132 | 2014-04-20 | cif/ Adding structures of 7215126 via cif-deposit CGI script. |
7215126.cif |
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Users of the data should acknowledge the original authors of the
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