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Information card for entry 2232863
Preview
| Coordinates | 2232863.cif |
|---|---|
| Structure factors | 2232863.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dibenzo[<i>a</i>,<i>e</i>]pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5.10^]octadeca- 2(13),5(10)-diene |
|---|---|
| Formula | C26 H24 |
| Calculated formula | C26 H24 |
| SMILES | c12ccccc1C1=C(c3ccccc3C3=C2[C@H]2C[C@@H]3CC2)[C@H]2C[C@@H]1CC2 |
| Title of publication | Dibenzo[<i>a</i>,<i>e</i>]pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5.10^]octadeca-2(13),5(10)-diene |
| Authors of publication | Gautreaux, Dixie; Nauman, Tamara R. Schaller; Fronczek, Frank R.; Watkins, Steven F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3209 |
| a | 9.6962 ± 0.0004 Å |
| b | 9.7754 ± 0.0004 Å |
| c | 10.3676 ± 0.0004 Å |
| α | 77.896 ± 0.002° |
| β | 63.781 ± 0.002° |
| γ | 85.497 ± 0.002° |
| Cell volume | 861.87 ± 0.06 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Cell measurement pressure | 101.3 kPa |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232863.cif 2232863.hkl |
| 181250 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/28. |
2232863.cif 2232863.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232863.cif 2232863.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232863.cif 2232863.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. | 2232863.cif 2232863.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232863.cif 2232863.hkl |
| 31744 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232863 via cif-deposit CGI script. |
2232863.cif |
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Users of the data should acknowledge the original authors of the
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