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Information card for entry 4500213
Preview
| Coordinates | 4500213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H12 Fe N2 |
|---|---|
| Calculated formula | C13 H12 Fe N2 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)n1cncc1 |
| Title of publication | Assembled Structures and Cation−Anion Interactions in Crystals of Alkylimidazolium and Alkyltriazolium Iodides with Ferrocenyl Substituents |
| Authors of publication | Mochida, Tomoyuki; Miura, Yuji; Shimizu, Fumiko |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 262 |
| a | 10.3373 ± 0.0007 Å |
| b | 7.6643 ± 0.0005 Å |
| c | 26.9445 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2134.8 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.056 |
| Weighted residual factors for all reflections included in the refinement | 0.0588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179533 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/02. |
4500213.cif |
| 132559 | 2015-02-28 | cif/ (antanas@koala.ibt.lt) Removed trailing "glued" strings " ===END' from the values of '_refine_diff_density_rms' for 43 CIFs in range 4. |
4500213.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500213.cif |
| 34402 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500207, 4500208, 4500209, 4500210, 4500211, 4500212, 4500213, 4500214 via cif-deposit CGI script. |
4500213.cif |
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Users of the data should acknowledge the original authors of the
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