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Information card for entry 2239758
Preview
| Coordinates | 2239758.cif |
|---|---|
| Structure factors | 2239758.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Diaqua[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-κ^4^<i>N</i>]iron(III) trifluoromethanesulfonate–4-hydroxy-3-methoxybenzaldehyde–water (1/1/2) |
|---|---|
| Formula | C53 H40 Cl4 F3 Fe N4 O10 S |
| Calculated formula | C53 H40 Cl4 F3 Fe N4 O10 S |
| Title of publication | Diaqua[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-κ^4^<i>N</i>]iron(III) trifluoromethanesulfonate–4-hydroxy-3-methoxybenzaldehyde–water (1/1/2) |
| Authors of publication | Ben Haj Hassen, Leila; Ezzayani, Khaireddine; Rousselin, Yoann; Nasri, Habib |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | m296 - m297 |
| a | 10.9998 ± 0.0004 Å |
| b | 17.8613 ± 0.0006 Å |
| c | 26.6592 ± 0.0009 Å |
| α | 90° |
| β | 97.9013 ± 0.0011° |
| γ | 90° |
| Cell volume | 5188 ± 0.3 Å3 |
| Cell temperature | 115 K |
| Ambient diffraction temperature | 115 K |
| Number of distinct elements | 8 |
| 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 | 0.0661 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239758.cif 2239758.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239758.cif 2239758.hkl |
| 181316 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97. |
2239758.cif 2239758.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239758.cif 2239758.hkl |
| 120009 | 2014-07-11 | cif/ hkl/ Adding structures of 2239758 via cif-deposit CGI script. |
2239758.cif 2239758.hkl |
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