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Information card for entry 2226943
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| Coordinates | 2226943.cif |
|---|---|
| Structure factors | 2226943.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>R</i>,2<i>R</i>)-<i>N</i>,<i>N</i>'-Bis(ferrocenylmethyl)-1,2- diphenylethane-1,2-diamine |
|---|---|
| Formula | C36 H36 Fe2 N2 |
| Calculated formula | C36 H36 Fe2 N2 |
| SMILES | [Fe]12345678([c]9(CN[C@H](c%10ccccc%10)[C@H](NC[c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%14[cH]%13[cH]%11%12)[cH]%10[cH]%16[cH]%17[cH]%15[cH]%18%10)c%10ccccc%10)[cH]1[cH]4[cH]3[cH]29)[cH]1[cH]5[cH]8[cH]7[cH]61 |
| Title of publication | (1<i>R</i>,2<i>R</i>)-<i>N</i>,<i>N</i>'-Bis(ferrocenylmethyl)-1,2-diphenylethane-1,2-diamine |
| Authors of publication | Guo, Yi; Wang, Jianfeng; Zhang, Chixiao; Luo, Shuping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m989 |
| a | 9.508 ± 0.0002 Å |
| b | 9.57 ± 0.0002 Å |
| c | 32.368 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2945.21 ± 0.11 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0421 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181190 (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 2/22/69. |
2226943.cif 2226943.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. |
2226943.cif 2226943.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226943.cif 2226943.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. | 2226943.cif 2226943.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226943.cif 2226943.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226943.cif 2226943.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226943.cif |
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Users of the data should acknowledge the original authors of the
structural data.