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Information card for entry 4072322
Preview
| Coordinates | 4072322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H56 Fe3 Mg3 N4 |
|---|---|
| Calculated formula | C42 H56 Fe3 Mg3 N4 |
| SMILES | [Fe]123456789[c]%10%11([cH]1[cH]2[cH]3[cH]4%11)[Mg]1234([Mg]%11%12%13%10[c]%10%143([Fe]3%15%16%17%18%19%20([c]%212[cH]3[cH]%15[cH]%16[cH]%17%21)[cH]%10[cH]%18[cH]%19[cH]%14%20)[Mg]2%11([N](C)(C)CC[N]2(C)C)([c]25%12[cH]6[cH]7[cH]8[cH]92)[c]23[cH]5[Fe]6789%10%112([cH]3[cH]6[cH]57)[c]24%13[cH]8[cH]9[cH]%10[cH]%112)[N](C)(C)CC[N]1(C)C |
| Title of publication | Comparison of Doubly Lithiated, Magnesiated, and Zincated Ferrocenes: [Fe(η5-C5H4)2]2Zn2(tmeda)2, the First Example of a [1.1]Ferrocenophane with Bridging First-Row Transition Metal Atoms |
| Authors of publication | Perucha, Alejandro Sánchez; Heilmann-Brohl, Julia; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 23 |
| Pages of publication | 6170 |
| a | 21.715 ± 0.004 Å |
| b | 10.645 ± 0.002 Å |
| c | 17.523 ± 0.004 Å |
| α | 90° |
| β | 105.58 ± 0.03° |
| γ | 90° |
| Cell volume | 3901.7 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178612 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/23. |
4072322.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4072322.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072322.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072322.cif |
| 44350 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072321, 4072322, 4072323 via cif-deposit CGI script. |
4072322.cif |
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