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Information card for entry 2233305
Preview
| Coordinates | 2233305.cif |
|---|---|
| Structure factors | 2233305.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | [2,7-Dimethoxy-8-(2,4,6-trimethylbenzoyl)naphthalen-1-yl](2,4,6- trimethylphenyl)methanone |
|---|---|
| Formula | C32 H32 O4 |
| Calculated formula | C32 H32 O4 |
| SMILES | O=C(c1c(OC)ccc2ccc(OC)c(c12)C(=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | [2,7-Dimethoxy-8-(2,4,6-trimethylbenzoyl)naphthalen-1-yl](2,4,6-trimethylphenyl)methanone |
| Authors of publication | Muto, Toyokazu; Sasagawa, Kosuke; Okamoto, Akiko; Oike, Hideaki; Yonezawa, Noriyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o23 |
| a | 7.71685 ± 0.00014 Å |
| b | 29.2344 ± 0.0005 Å |
| c | 11.5567 ± 0.0002 Å |
| α | 90° |
| β | 102.879 ± 0.001° |
| γ | 90° |
| Cell volume | 2541.57 ± 0.08 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| 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. |
2233305.cif 2233305.hkl |
| 181255 | 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 2/23/33. |
2233305.cif 2233305.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. |
2233305.cif 2233305.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233305.cif 2233305.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. | 2233305.cif 2233305.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233305.cif 2233305.hkl |
| 32371 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233305 via cif-deposit CGI script. |
2233305.cif |
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Users of the data should acknowledge the original authors of the
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