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Information card for entry 7102225
Preview
| Coordinates | 7102225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C110 H82 Au6 Cl4 Fe9 N6 |
|---|---|
| Calculated formula | C110 H82 Au6 Cl4 Fe9 N6 |
| SMILES | C1(C#C[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)=[N]2[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]%10[cH]9[cH]8[cH]34)[N]#C[Au]3(C#C[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)[Au]451[N](=C(C#C[c]16[cH]7[cH]8[cH]9[cH]1[Fe]1%10%11%126789[cH]6[cH]1[cH]%10[cH]%11[cH]%126)[Au]14[N](=C(C#C[c]46[cH]7[cH]8[cH]9[cH]4[Fe]4%10%11%126789[cH]6[cH]%12[cH]%11[cH]%10[cH]46)[Au]251)[c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[N]#C[Au]C#C[c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[cH]2[cH]1[cH]7[cH]8[cH]92)[c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[N]#C[Au]3C#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.C(Cl)Cl.C(Cl)Cl |
| Title of publication | "Schizoid" reactivity of 1,1'-diisocyanoferrocene |
| Authors of publication | Siemeling, Ulrich; Rother, Dag; Bruhn, Clemens |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2007 |
| Journal issue | 41 |
| Pages of publication | 4227 - 4229 |
| a | 13.6125 ± 0.0018 Å |
| b | 19.243 ± 0.003 Å |
| c | 23.262 ± 0.003 Å |
| α | 110.426 ± 0.01° |
| β | 104.403 ± 0.01° |
| γ | 108.902 ± 0.01° |
| Cell volume | 4932 ± 1.5 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 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 | 0.1451 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.1567 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.859 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210768 (current) | 2018-09-10 | cif/7/ Updating bibliography in entries 7102225, 7113215. Marking entry 7113215 as a duplicate of entry 7102225. |
7102225.cif |
| 180124 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/22. |
7102225.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7102225.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7102225.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7102225.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7102225.cif |
| 403 | 2008-06-25 | Comitting the Chem-Comm-2007/ CIF files with extracted structural data. |
7102225.cif |
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Users of the data should acknowledge the original authors of the
structural data.