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Information card for entry 2019721
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| Coordinates | 2019721.cif |
|---|---|
| Structure factors | 2019721.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,7-diethoxy-1,8-bis(4-phenoxybenzoyl)naphthalene |
|---|---|
| Formula | C40 H32 O6 |
| Calculated formula | C40 H32 O6 |
| SMILES | c1(c2c(ccc1OCC)ccc(c2C(=O)c1ccc(Oc2ccccc2)cc1)OCC)C(=O)c1ccc(Oc2ccccc2)cc1 |
| Title of publication | Comparative structural analysis of 2,7-diethoxy-1,8-bis(4-phenoxybenzoyl)naphthalene and its homologues: orientation of the 4-phenoxybenzoyl groups at the 1- and 8-positions of the naphthalene ring |
| Authors of publication | Yoshiwaka, Sayaka; Sasagawa, Kosuke; Noguchi, Keiichi; Yonezawa, Noriyuki; Okamoto, Akiko |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| a | 10.2772 ± 0.00019 Å |
| b | 19.336 ± 0.0004 Å |
| c | 15.9587 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3171.31 ± 0.11 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019721.cif 2019721.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019721.cif 2019721.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019721.cif 2019721.hkl |
| 126570 | 2014-11-07 | cif/ hkl/ Adding structures of 2019721 via cif-deposit CGI script. |
2019721.cif 2019721.hkl |
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Users of the data should acknowledge the original authors of the
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