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Information card for entry 2019831
Preview
| Coordinates | 2019831.cif |
|---|---|
| Structure factors | 2019831.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis(tetraphenylphosphonium) bis(cyanido-κ<i>C</i>)(29<i>H</i>,31<i>H</i>-tetrabenzo[<i>b</i>,<i>g</i>,<i>l</i>,<i>q</i>]porphinato-κ^4^<i>N</i>^29^,<i>N</i>^30^,<i>N</i>^31^,<i>N</i>^32^)ferrate(II) acetone disolvate |
|---|---|
| Formula | C92 H72 Fe N6 O2 P2 |
| Calculated formula | C92 H72 Fe N6 O2 P2 |
| SMILES | [n]12c3C=c4c5c(c6=Cc7[n]8[Fe]1(n46)(n1c(C=c2c2c3cccc2)c2ccccc2c1C=c8c1ccccc71)(C#N)C#N)cccc5.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)(C)C.O=C(C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of bis(tetraphenylphosphonium) bis(cyanido-κC)(29H,31H-tetrabenzo[b,g,l,q]porphinato-κ4N29,N30,N31,N32)ferrate(II) acetone disolvate |
| Authors of publication | Nishi, Miki; Matsuda, Masaki; Hoshino, Norihisa; Akutagawa, Tomoyuki |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | m48 |
| a | 11.8412 ± 0.0003 Å |
| b | 12.7764 ± 0.0003 Å |
| c | 13.8298 ± 0.0003 Å |
| α | 67.217 ± 0.001° |
| β | 66.915 ± 0.001° |
| γ | 85.51 ± 0.001° |
| Cell volume | 1767.88 ± 0.07 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.1009 |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for significantly intense reflections | 0.1676 |
| Weighted residual factors for all reflections included in the refinement | 0.1975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019831.cif 2019831.hkl |
| 180866 | 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 2/01/98. |
2019831.cif 2019831.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. |
2019831.cif 2019831.hkl |
| 130256 | 2015-02-01 | cif/ hkl/ Adding structures of 2019831 via cif-deposit CGI script. |
2019831.cif 2019831.hkl |
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