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Information card for entry 4506428
Preview
| Coordinates | 4506428.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H90 Cl Fe O4 |
|---|---|
| Calculated formula | C50 H90 Cl Fe O4 |
| SMILES | [c]12([cH]3[c]4([cH]5[cH]1[Fe]16782345[c]2([cH]1[c]6([cH]7[cH]82)C(C)(C)CCCCCCC)C(C)(C)CCCCCCC)C(C)(C)CCCCCCC)C(C)(C)CCCCCCC.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Structures of 1,1′,3,3′-Tetra(2-methyl-2-nonyl)ferrocenium(1+) Oxoanion(1−) Salts. Layered Materials with Alternating Ionic and Low-Dielectric Paraffin-Like Domains Through Which Anion Diffusion is Rapid |
| Authors of publication | Clapsaddle, Brady J.; Caamaño, Samira; Hebert, Gretchen N.; Bayless, Michael B.; Kobayashi, Yoshihiro; Miller, Susie M.; Anderson, Oren P.; Strauss, Steven H. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 3868 |
| a | 10.2152 ± 0.001 Å |
| b | 8.7223 ± 0.0008 Å |
| c | 27.602 ± 0.003 Å |
| α | 90° |
| β | 99.074 ± 0.002° |
| γ | 90° |
| Cell volume | 2428.6 ± 0.4 Å3 |
| Cell temperature | 373 ± 2 K |
| Ambient diffraction temperature | 373 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0889 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.129 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179600 (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 4/50/64. |
4506428.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506428.cif |
| 66156 | 2012-09-09 | cif/ Adding structures of 4506428 via cif-deposit CGI script. |
4506428.cif |
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Users of the data should acknowledge the original authors of the
structural data.