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Information card for entry 2232585
Preview
| Coordinates | 2232585.cif |
|---|---|
| Structure factors | 2232585.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,7-Bis(2,6-diisopropylphenyl)benzo[<i>lmn</i>][3,8]phenanthroline- 1,3,6,8(2<i>H</i>,7<i>H</i>)-tetraone |
|---|---|
| Formula | C38 H38 N2 O4 |
| Calculated formula | C38 H38 N2 O4 |
| SMILES | O=C1N(C(=O)c2ccc3C(=O)N(C(=O)c4ccc1c2c34)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | 2,7-Bis(2,6-diisopropylphenyl)benzo[<i>lmn</i>][3,8]phenanthroline-1,3,6,8(2<i>H</i>,7<i>H</i>)-tetraone |
| Authors of publication | Wu, Xiang-Xiang; Zhang, Shu-Ling; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3173 |
| a | 15.9987 ± 0.0013 Å |
| b | 8.56 ± 0.002 Å |
| c | 22.951 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3143.1 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| Weighted residual factors for all reflections included in the refinement | 0.1438 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2232585.cif 2232585.hkl |
| 181247 | 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 2/23/25. |
2232585.cif 2232585.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. |
2232585.cif 2232585.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232585.cif 2232585.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. | 2232585.cif 2232585.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232585.cif 2232585.hkl |
| 31458 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232585 via cif-deposit CGI script. |
2232585.cif |
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Users of the data should acknowledge the original authors of the
structural data.