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Information card for entry 4505728
Preview
| Coordinates | 4505728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C98 H88 Fe3 N6 O16 |
|---|---|
| Calculated formula | C98 H88 Fe3 N6 O16 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)/C=C/c1ccncc1)/C=C/c1ccncc1.n1ccc(/C=C/[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)/C=C/c2ccncc2)cc1.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.C1COCCO1.[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)/C=C/c1ccncc1)/C=C/c1ccncc1.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.C1COCCO1 |
| Title of publication | Self-Assembly of Organometallic−Organic Hybrid Supramolecular Arrays from Ferrocenyl Dipyridines and Aromatic Carboxylic Acids |
| Authors of publication | Lee, In Su; Shin, Dong Mok; Chung, Young Keun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 521 |
| a | 27.972 ± 0.001 Å |
| b | 19.622 ± 0.001 Å |
| c | 17.275 ± 0.001 Å |
| α | 90° |
| β | 112.206 ± 0.002° |
| γ | 90° |
| Cell volume | 8778.4 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.147 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.827 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179593 (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 4/50/57. |
4505728.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505728.cif |
| 53721 | 2012-04-20 | cif/ Adding structures of 4505728 via cif-deposit CGI script. |
4505728.cif |
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Users of the data should acknowledge the original authors of the
structural data.