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Information card for entry 2230445
Preview
| Coordinates | 2230445.cif |
|---|---|
| Structure factors | 2230445.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dibenzyl ferrocene-1,1'-dicarboxylate |
|---|---|
| Formula | C26 H22 Fe O4 |
| Calculated formula | C26 H22 Fe O4 |
| SMILES | [cH]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 |
| Title of publication | Dibenzyl ferrocene-1,1'-dicarboxylate |
| Authors of publication | Patrick, Brian O.; Rock, Chris; Abd-El-Aziz, Alaa S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m741 |
| a | 13.112 ± 0.0014 Å |
| b | 5.9366 ± 0.0006 Å |
| c | 25.538 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1987.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0639 |
| Weighted residual factors for all reflections included in the refinement | 0.0699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181226 (current) | 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 2/23/04. |
2230445.cif 2230445.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2230445.cif 2230445.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230445.cif 2230445.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. | 2230445.cif 2230445.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230445.cif 2230445.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230445.cif 2230445.hkl |
| 22432 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230445 via cif-deposit CGI script. |
2230445.cif |
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Users of the data should acknowledge the original authors of the
structural data.