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Information card for entry 2228784
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| Coordinates | 2228784.cif |
|---|---|
| Structure factors | 2228784.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 1,1'-Dibutyl-isoindigo |
|---|---|
| Chemical name | (<i>E</i>)-1,1'-Dibutyl-3,3'-biindolinylidene-2,2'-dione |
| Formula | C24 H26 N2 O2 |
| Calculated formula | C24 H26 N2 O2 |
| SMILES | O=C1N(c2c(/C1=C1\C(=O)N(c3c1cccc3)CCCC)cccc2)CCCC |
| Title of publication | (<i>E</i>)-1,1'-Dibutyl-3,3'-biindolinylidene-2,2'-dione |
| Authors of publication | Yuan, Mao-Sen; Fang, Qi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o52 |
| a | 8.9224 ± 0.0003 Å |
| b | 11.9605 ± 0.0005 Å |
| c | 9.6827 ± 0.0004 Å |
| α | 90° |
| β | 110.782 ± 0.001° |
| γ | 90° |
| Cell volume | 966.07 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0563 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228784.cif 2228784.hkl |
| 181208 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/87. |
2228784.cif 2228784.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228784.cif 2228784.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228784.cif 2228784.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. | 2228784.cif 2228784.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228784.cif 2228784.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228784.cif 2228784.hkl |
| 9936 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228784 via cif-deposit CGI script. |
2228784.cif |
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Users of the data should acknowledge the original authors of the
structural data.