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Information card for entry 2239830
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| Coordinates | 2239830.cif |
|---|---|
| Structure factors | 2239830.hkl |
| Original IUCr paper | HTML |
| Common name | 1,5-Diphthalimido-3-[2-(tritylsulfanyl)benzyl]-3-azapentane |
|---|---|
| Chemical name | 2,2'-({[2-(Tritylsulfanyl)benzyl]azanediyl}bis(ethane-2,1-diyl))bis(isoindoline-1,3-dione) |
| Formula | C46 H37 N3 O4 S |
| Calculated formula | C46 H37 N3 O4 S |
| SMILES | S(c1ccccc1CN(CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of 2,2'-({[2-(tritylsulfanyl)benzyl]azanediyl}bis(ethane-2,1-diyl))bis(isoindoline-1,3-dione) |
| Authors of publication | Flörke, Ulrich; Neuba, Adam; Ortmeyer, Jochen; Henkel, Gerald |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o895 - o896 |
| a | 9.8512 ± 0.0011 Å |
| b | 11.561 ± 0.0013 Å |
| c | 16.945 ± 0.002 Å |
| α | 88.712 ± 0.003° |
| β | 81.146 ± 0.003° |
| γ | 69.421 ± 0.002° |
| Cell volume | 1784.1 ± 0.4 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239830.cif 2239830.hkl |
| 181317 | 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 2/23/98. |
2239830.cif 2239830.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. |
2239830.cif 2239830.hkl |
| 121812 | 2014-08-10 | cif/ hkl/ Adding structures of 2239830 via cif-deposit CGI script. |
2239830.cif 2239830.hkl |
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Users of the data should acknowledge the original authors of the
structural data.