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Information card for entry 2019523
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| Coordinates | 2019523.cif |
|---|---|
| Structure factors | 2019523.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate |
|---|---|
| Formula | C48 H38 Fe N14 O4 |
| Calculated formula | C48 H38 Fe N14 O4 |
| SMILES | c12cccc[n]2[Fe]23([n]4c1cccc4)([n]1c(cccc1)c1cccc[n]31)[n]1c(cccc1)c1cccc[n]21.[C-](C(=C(C#N)C#N)OCC)(C#N)C#N.O.[C-](C(=C(C#N)C#N)OCC)(C#N)C#N.O |
| Title of publication | Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate: chiral hydrogen-bonded frameworks interpenetrate in three dimensions |
| Authors of publication | Setifi, Zouaoui; Setifi, Fatima; Boughzala, Habib; Beghidja, Adel; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 465 - 469 |
| a | 20.273 ± 0.004 Å |
| b | 12.4463 ± 0.0006 Å |
| c | 19.4907 ± 0.0016 Å |
| α | 90° |
| β | 113.08 ± 0.009° |
| γ | 90° |
| Cell volume | 4524.3 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.102 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019523.cif 2019523.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019523.cif 2019523.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019523.cif 2019523.hkl |
| 115946 | 2014-06-06 | cif/ Updating files of 2019523 Original log message: Adding full bibliography for 2019523.cif. |
2019523.cif 2019523.hkl |
| 111646 | 2014-04-25 | cif/ hkl/ Adding structures of 2019523 via cif-deposit CGI script. |
2019523.cif 2019523.hkl |
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