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Information card for entry 2104958
Preview
| Coordinates | 2104958.cif |
|---|---|
| Structure factors | 2104958.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Bianthrone |
|---|---|
| Formula | C28 H16 O2 |
| Calculated formula | C28 H16 O2 |
| SMILES | O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2 |
| Title of publication | The effect of pressure on the crystal structure of bianthrone |
| Authors of publication | Johnstone, Russell D. L.; Allan, David; Lennie, Alistair; Pidcock, Elna; Valiente, Rafael; Rodríguez, Fernando; Gonzalez, Jesús; Warren, John; Parsons, Simon |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | 226 - 237 |
| a | 9.7527 ± 0.0009 Å |
| b | 7.2058 ± 0.0015 Å |
| c | 11.2786 ± 0.0009 Å |
| α | 90° |
| β | 110.132 ± 0.006° |
| γ | 90° |
| Cell volume | 744.19 ± 0.18 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for all reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.0465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.4792 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104958.cif 2104958.hkl |
| 180908 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104958.cif 2104958.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104958.cif 2104958.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104958.cif 2104958.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. | 2104958.cif 2104958.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104958.cif 2104958.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2104958.cif 2104958.hkl |
| 22307 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2104953, 2104954, 2104955, 2104956, 2104957, 2104958, 2104959, 2104960 via cif-deposit CGI script. |
2104958.cif |
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Users of the data should acknowledge the original authors of the
structural data.