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Information card for entry 2232650
Preview
| Coordinates | 2232650.cif |
|---|---|
| Structure factors | 2232650.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2'-(9,9-Dioctyl-9<i>H</i>-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2- dioxaborolane) |
|---|---|
| Formula | C41 H64 B2 O4 |
| Calculated formula | C41 H64 B2 O4 |
| SMILES | CC1(C)C(C)(C)OB(c2ccc3c(c2)C(c2c3ccc(c2)B2OC(C(C)(C)O2)(C)C)(CCCCCCCC)CCCCCCCC)O1 |
| Title of publication | 2,2'-(9,9-Dioctyl-9<i>H</i>-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) |
| Authors of publication | Huang, Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3449 |
| a | 12.8429 ± 0.0016 Å |
| b | 13.4909 ± 0.0017 Å |
| c | 14.1641 ± 0.0018 Å |
| α | 110.369 ± 0.002° |
| β | 90.183 ± 0.002° |
| γ | 115.632 ± 0.002° |
| Cell volume | 2039.6 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1743 |
| Weighted residual factors for all reflections included in the refinement | 0.1887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2232650.cif 2232650.hkl |
| 181248 | 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 2/23/26. |
2232650.cif 2232650.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. |
2232650.cif 2232650.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232650.cif 2232650.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. | 2232650.cif 2232650.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232650.cif 2232650.hkl |
| 31524 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232650 via cif-deposit CGI script. |
2232650.cif |
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Users of the data should acknowledge the original authors of the
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