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Information card for entry 2236569
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| Coordinates | 2236569.cif |
|---|---|
| Structure factors | 2236569.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-{[(2,2'-Diethoxy-1,1'-binaphthalene-6,6'-diyl)bis(4,1- phenylene)]bis(methanylylidene)}dimalononitrile |
|---|---|
| Formula | C44 H30 N4 O2 |
| Calculated formula | C44 H30 N4 O2 |
| SMILES | CCOc1ccc2c(c1c1c(OCC)ccc3c1ccc(c3)c1ccc(cc1)C=C(C#N)C#N)ccc(c2)c1ccc(cc1)C=C(C#N)C#N |
| Title of publication | 2,2'-{[(2,2'-Diethoxy-1,1'-binaphthalene-6,6'-diyl)bis(4,1-phenylene)]bis(methanylylidene)}dimalononitrile |
| Authors of publication | Chen, Shikun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2852 |
| a | 8.4556 ± 0.0012 Å |
| b | 8.4556 ± 0.0012 Å |
| c | 46.991 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3359.7 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (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 2/23/65. |
2236569.cif 2236569.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. |
2236569.cif 2236569.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236569.cif 2236569.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. | 2236569.cif 2236569.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236569.cif 2236569.hkl |
| 70147 | 2012-12-21 | cif/ Adding structures of 2236569 via cif-deposit CGI script. |
2236569.cif |
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Users of the data should acknowledge the original authors of the
structural data.