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Information card for entry 2226523
Preview
| Coordinates | 2226523.cif |
|---|---|
| Structure factors | 2226523.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{2-[(2-benzoylhydrazin-1-ylidene)methyl]-6-methoxyphenolato}iron(III) chloride monohydrate |
|---|---|
| Formula | C30 H28 Cl Fe N4 O7 |
| Calculated formula | C30 H28 Cl Fe N4 O7 |
| SMILES | [Fe]1234([N](=Cc5c(c(ccc5)OC)O2)NC(c2ccccc2)=[O]1)[N](=Cc1c(c(ccc1)OC)O4)NC(c1ccccc1)=[O]3.[Cl-].O |
| Title of publication | Bis{2-[(2-benzoylhydrazin-1-ylidene)methyl]-6-methoxyphenolato}iron(III) chloride monohydrate |
| Authors of publication | Zou, Li-Fei; Ma, Yu-Qin; Yu, Gui-Miao; Gan, Feng-Jiao; Li, Yun-Hui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m828 |
| a | 12.7778 ± 0.001 Å |
| b | 22.7113 ± 0.0018 Å |
| c | 10.0604 ± 0.0007 Å |
| α | 90° |
| β | 94.542 ± 0.001° |
| γ | 90° |
| Cell volume | 2910.4 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0869 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1312 |
| Weighted residual factors for all reflections included in the refinement | 0.1529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181186 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/65. |
2226523.cif 2226523.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226523.cif 2226523.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226523.cif 2226523.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2226523.cif 2226523.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226523.cif 2226523.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226523.cif 2226523.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226523.cif |
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Users of the data should acknowledge the original authors of the
structural data.