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Information card for entry 4311287
Preview
| Coordinates | 4311287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C74 H122 Cl24 Fe6 N12 O24 S6 |
|---|---|
| Calculated formula | C74 H122 Cl24 Fe6 N12 O24 S6 |
| SMILES | C1C[O]2[Fe]345([N]1(CCC1OCCCO1)CC[O]3[Fe]136([N](CC[O]1[Fe]178([N](CC[O]7[Fe]79%10([N](CC[O]7[Fe]7%11%12([N](CC[O]7[Fe]7%132(N=C=S)[O]5CC[N]7(CCC2OCCCO2)CC[O]%12%13)(CC[O]%10%11)CCC2OCCCO2)N=C=S)(CC[O]19)CCC1OCCCO1)N=C=S)(CC[O]68)CCC1OCCCO1)N=C=S)(CC[O]43)CCC1OCCCO1)N=C=S)N=C=S.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns, Compartments, and 3D-Networks, |
| Authors of publication | Rolf W. Saalfrank; Christian Deutscher; Stefan Sperner; Takayuki Nakajima; Ayuk M. Ako; Eveline Uller; Frank Hampel; Frank W. Heinemann |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4372 - 4382 |
| a | 13.5427 ± 0.0002 Å |
| b | 21.8038 ± 0.0003 Å |
| c | 20.6024 ± 0.0004 Å |
| α | 90° |
| β | 97.316 ± 0.001° |
| γ | 90° |
| Cell volume | 6034 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0851 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1615 |
| Weighted residual factors for all reflections included in the refinement | 0.1804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4311287.cif |
| 179151 | 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 4/31/12. |
4311287.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311287.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311287.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4311287.cif |
| 2782 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311287 via cif-deposit CGI script. |
4311287.cif |
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Users of the data should acknowledge the original authors of the
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