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Information card for entry 4500888
Preview
| Coordinates | 4500888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H38 Fe N2 O2 |
|---|---|
| Calculated formula | C30 H38 Fe N2 O2 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=[NH+]C1CCCCC1)NC1CCCCC1)[cH]1[cH]5[cH]6[cH]7[cH]81.O=C([O-])c1ccccc1 |
| Title of publication | Planar Chirality and Helical Polymers: Ferrocenyl-Substituted Amidinium‒Carboxylate Salts |
| Authors of publication | Coles, Martyn P.; Stokes, Francesca A.; Kingsbury, Benjamin F. K.; Day, Benjamin M.; Hitchcock, Peter B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 3206 |
| a | 12.1788 ± 0.0004 Å |
| b | 10.3248 ± 0.0003 Å |
| c | 21.0704 ± 0.0007 Å |
| α | 90° |
| β | 90.713 ± 0.002° |
| γ | 90° |
| Cell volume | 2649.26 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179539 (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 4/50/08. |
4500888.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500888.cif |
| 34673 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500886, 4500887, 4500888, 4500889, 4500890 via cif-deposit CGI script. |
4500888.cif |
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Users of the data should acknowledge the original authors of the
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