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Information card for entry 2233213
Preview
| Coordinates | 2233213.cif |
|---|---|
| Structure factors | 2233213.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2'-[2,4-Bis(naphthalen-1-yl)cyclobutane-1,3-diyl]bis(1-methylpyridinium) diiodide |
|---|---|
| Formula | C36 H32 I2 N2 |
| Calculated formula | C36 H32 I2 N2 |
| SMILES | c12ccccc2cccc1[C@H]1[C@@H](c2[n+](cccc2)C)[C@H](c2c3ccccc3ccc2)[C@@H]1c1[n+](cccc1)C.[I-].[I-] |
| Title of publication | 2,2'-[2,4-Bis(naphthalen-1-yl)cyclobutane-1,3-diyl]bis(1-methylpyridinium) diiodide: thermal-induced [2+2] cycloaddition reaction of a heterostilbene |
| Authors of publication | Chantrapromma, Suchada; Chanawanno, Kullapa; Boonnak, Nawong; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o67 - o68 |
| a | 7.0061 ± 0.0001 Å |
| b | 20.792 ± 0.0004 Å |
| c | 10.8956 ± 0.0002 Å |
| α | 90° |
| β | 106.063 ± 0.001° |
| γ | 90° |
| Cell volume | 1525.2 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0612 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| 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. |
2233213.cif 2233213.hkl |
| 181254 | 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 2/23/32. |
2233213.cif 2233213.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. |
2233213.cif 2233213.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233213.cif 2233213.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233213.cif 2233213.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. | 2233213.cif 2233213.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233213.cif 2233213.hkl |
| 32272 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233213 via cif-deposit CGI script. |
2233213.cif |
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