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Information card for entry 2237034
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| Coordinates | 2237034.cif |
|---|---|
| Structure factors | 2237034.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2,7-Dibutoxy-1,8-bis(4-fluorobenzoyl)naphthalene |
|---|---|
| Chemical name | [2,7-Dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl](4-fluorophenyl)methanone |
| Formula | C32 H30 F2 O4 |
| Calculated formula | C32 H30 F2 O4 |
| SMILES | Fc1ccc(C(=O)c2c(OCCCC)ccc3ccc(OCCCC)c(c23)C(=O)c2ccc(F)cc2)cc1 |
| Title of publication | [2,7-Dibutoxy-8-(4-fluorobenzoyl)naphthalen-1-yl](4-fluorophenyl)methanone |
| Authors of publication | Hijikata, Daichi; Sasagawa, Kosuke; Yoshiwaka, Sayaka; Okamoto, Akiko; Yonezawa, Noriyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3287 |
| a | 8.26012 ± 0.00015 Å |
| b | 20.2309 ± 0.0004 Å |
| c | 16.5268 ± 0.0003 Å |
| α | 90° |
| β | 99.918 ± 0.001° |
| γ | 90° |
| Cell volume | 2720.51 ± 0.09 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2237034.cif 2237034.hkl |
| 181292 | 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 2/23/70. |
2237034.cif 2237034.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. |
2237034.cif 2237034.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237034.cif 2237034.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. | 2237034.cif 2237034.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237034.cif 2237034.hkl |
| 71310 | 2013-01-18 | cif/ Adding structures of 2237034 via cif-deposit CGI script. |
2237034.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.