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Information card for entry 2227710
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| Coordinates | 2227710.cif |
|---|---|
| Structure factors | 2227710.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(Diphenylphosphinothioyl)-2-[(4-methylphenyl)methoxymethyl]ferrocene |
|---|---|
| Formula | C31 H29 Fe O P S |
| Calculated formula | C31 H29 Fe O P S |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19COCc1ccc(cc1)C)P(=S)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | 1-(Diphenylphosphinothioyl)-2-[(4-methylphenyl)methoxymethyl]ferrocene |
| Authors of publication | Daran, Jean-Claude; Audin, Catherine; Deydier, Eric; Manoury, Eric; Poli, Rinaldo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1417 - m1418 |
| a | 9.0614 ± 0.0004 Å |
| b | 14.9924 ± 0.0008 Å |
| c | 19.118 ± 0.001 Å |
| α | 78.192 ± 0.003° |
| β | 88.526 ± 0.003° |
| γ | 86.917 ± 0.003° |
| Cell volume | 2538.3 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181198 (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 2/22/77. |
2227710.cif 2227710.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. |
2227710.cif 2227710.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227710.cif 2227710.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. | 2227710.cif 2227710.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227710.cif 2227710.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227710.cif 2227710.hkl |
| 4747 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227710 via cif-deposit CGI script. |
2227710.cif |
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Users of the data should acknowledge the original authors of the
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