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Information card for entry 4512004
Preview
| Coordinates | 4512004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90 H78 Fe O18 P3 |
|---|---|
| Calculated formula | C90 H78 Fe O18 P3 |
| SMILES | [Fe]123(OC4=CC(=O)C(=O)C=C4O3)(OC3=CC(=O)C(=O)C=C3O2)OC2=CC(=O)C(=O)C=C2O1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O.O.O.O |
| Title of publication | Hydrogen-Bonded Supramolecular Architectures Based on Tris(Hydranilato)Metallate(III) (M = Fe, Cr) Metallotectons |
| Authors of publication | Atzori, Matteo; Marchiò, Luciano; Clérac, Rodolphe; Serpe, Angela; Deplano, Paola; Avarvari, Narcis; Mercuri, Maria Laura |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 5938 |
| a | 13.704 ± 0.003 Å |
| b | 17.106 ± 0.004 Å |
| c | 19.923 ± 0.005 Å |
| α | 77.007 ± 0.004° |
| β | 84.696 ± 0.005° |
| γ | 64.123 ± 0.004° |
| Cell volume | 4094.4 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1438 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179667 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20. |
4512004.cif |
| 126837 | 2014-11-11 | cif/ Updating files of 4512004 Original log message: Adding full bibliography for 4512004.cif. |
4512004.cif |
| 124259 | 2014-09-26 | cif/ Adding structures of 4512004 via cif-deposit CGI script. |
4512004.cif |
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