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Information card for entry 2232290
Preview
| Coordinates | 2232290.cif |
|---|---|
| Structure factors | 2232290.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>,<i>N</i>'-Bis[2-(5-bromo-1<i>H</i>-indol-3-yl)ethyl]- <i>N</i>,<i>N</i>'-(but-2-ene-1,4-diyl)bis(4-methylbenzenesulfonamide) |
|---|---|
| Formula | C38 H38 Br2 N4 O4 S2 |
| Calculated formula | C38 H38 Br2 N4 O4 S2 |
| SMILES | c1c(ccc2c1c(c[nH]2)CCN(S(=O)(=O)c1ccc(cc1)C)C/C=C/CN(S(=O)(=O)c1ccc(cc1)C)CCc1c2cc(ccc2[nH]c1)Br)Br |
| Title of publication | (<i>E</i>)-<i>N</i>,<i>N</i>'-Bis[2-(5-bromo-1<i>H</i>-indol-3-yl)ethyl]-<i>N</i>,<i>N</i>'-(but-2-ene-1,4-diyl)bis(4-methylbenzenesulfonamide) |
| Authors of publication | Lou, Yongbing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2987 |
| a | 5.9222 ± 0.0008 Å |
| b | 10.4859 ± 0.0013 Å |
| c | 15.601 ± 0.002 Å |
| α | 79.528 ± 0.002° |
| β | 87.824 ± 0.002° |
| γ | 75.186 ± 0.002° |
| Cell volume | 921 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181244 (current) | 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 2/23/22. |
2232290.cif 2232290.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. |
2232290.cif 2232290.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232290.cif 2232290.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. | 2232290.cif 2232290.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232290.cif 2232290.hkl |
| 30945 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232290 via cif-deposit CGI script. |
2232290.cif |
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Users of the data should acknowledge the original authors of the
structural data.