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Information card for entry 4317562
Preview
| Coordinates | 4317562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H38 F6 Fe N2 O4 |
|---|---|
| Calculated formula | C28 H38 F6 Fe N2 O4 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)CC[NH+]1CCCCC1)CC[NH+]1CCCCC1.C(C(=O)[O-])(F)(F)F.C(C(=O)[O-])(F)(F)F |
| Title of publication | Synthesis and Structural Studies of 1,1'-Bis-Amino-Functionalized Ferrocenes, Ferrocene Salts, and Ferrocenium Salts |
| Authors of publication | Sam Bradley; Kenneth D. Camm; Xiaoming Liu; Patrick C. McGowan; Raheela Mumtaz; Karrie A. Oughton; Thomas J. Podesta; Mark Thornton-Pett |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 715 - 726 |
| a | 7.394 ± 0.0001 Å |
| b | 12.2973 ± 0.0002 Å |
| c | 16.4 ± 0.0003 Å |
| α | 90° |
| β | 102.711 ± 0.0003° |
| γ | 90° |
| Cell volume | 1454.64 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255805 (current) | 2020-09-02 | cif/4 Fixing Z values and formulae |
4317562.cif |
| 179255 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/75. |
4317562.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317562.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317562.cif |
| 13837 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317562 via cif-deposit CGI script. |
4317562.cif |
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