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Information card for entry 2231297
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| Coordinates | 2231297.cif |
|---|---|
| Structure factors | 2231297.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1,8-Bis(4-bromomethylbenzoyl)-2,7-dimethoxynaphthalene |
|---|---|
| Chemical name | {8-[4-(Bromomethyl)benzoyl]-2,7-dimethoxynaphthalen-1-yl}[4- (bromomethyl)phenyl]methanone |
| Formula | C28 H22 Br2 O4 |
| Calculated formula | C28 H22 Br2 O4 |
| SMILES | BrCc1ccc(C(=O)c2c(OC)ccc3ccc(OC)c(c23)C(=O)c2ccc(cc2)CBr)cc1 |
| Title of publication | {8-[4-(Bromomethyl)benzoyl]-2,7-dimethoxynaphthalen-1-yl}[4-(bromomethyl)phenyl]methanone |
| Authors of publication | Sasagawa, Kosuke; Hijikata, Daichi; Okamoto, Akiko; Oike, Hideaki; Yonezawa, Noriyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2119 |
| a | 11.5948 ± 0.0002 Å |
| b | 8.37239 ± 0.00015 Å |
| c | 24.5352 ± 0.0005 Å |
| α | 90° |
| β | 92.617 ± 0.001° |
| γ | 90° |
| Cell volume | 2379.3 ± 0.08 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
2231297.cif 2231297.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231297.cif 2231297.hkl |
| 181234 | 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 2/23/12. |
2231297.cif 2231297.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. |
2231297.cif 2231297.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231297.cif 2231297.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. | 2231297.cif 2231297.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231297.cif 2231297.hkl |
| 27212 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231297 via cif-deposit CGI script. |
2231297.cif |
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Users of the data should acknowledge the original authors of the
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