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Information card for entry 7035844
Preview
| Coordinates | 7035844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H48 Fe I N P2 |
|---|---|
| Calculated formula | C41 H48 Fe I N P2 |
| SMILES | [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([cH]2[cH]3[c]4([cH]51)C(C)(C)C)C(C)(C)C)[N]#CC.[I-] |
| Title of publication | Synthesis and characterisation of halide, separated ion pair, and hydride cyclopentadienyl iron bis(diphenylphosphino)ethane derivatives. |
| Authors of publication | Patel, Dipti; Wooles, Ashley; Cornish, Andrew D.; Steven, Lindsey; Davies, E. Stephen; Evans, David J.; McMaster, Jonathan; Lewis, William; Blake, Alexander J.; Liddle, Stephen T. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 31 |
| Pages of publication | 14159 - 14177 |
| a | 16.2881 ± 0.0012 Å |
| b | 11.4383 ± 0.0007 Å |
| c | 21.012 ± 0.0015 Å |
| α | 90° |
| β | 106.446 ± 0.008° |
| γ | 90° |
| Cell volume | 3754.5 ± 0.5 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1718 |
| Weighted residual factors for all reflections included in the refinement | 0.1746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288156 (current) | 2023-12-07 | cif/7/ Corrected the misspelt variants of the '_diffrn_standards_decay_%' data name in entries 7008963, 7008964, 7010171, 7010172, 7028687, 7028689, 7028690, 7028940, 7035844, 7051280, 7130783, 7216946. |
7035844.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7035844.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7035844.cif |
| 153164 | 2015-08-08 | cif/ Updating files of 7035824, 7035825, 7035826, 7035827, 7035828, 7035829, 7035830, 7035831, 7035832, 7035833, 7035834, 7035835, 7035836, 7035837, 7035838, 7035839, 7035840, 7035841, 7035842, 7035843, 7035844, 7035845, 7035846, 7035847, 7035848, 7035849 Original log message: Adding full bibliography for 7035824--7035849.cif. |
7035844.cif |
| 152279 | 2015-07-18 | cif/ Adding structures of 7035824, 7035825, 7035826, 7035827, 7035828, 7035829, 7035830, 7035831, 7035832, 7035833, 7035834, 7035835, 7035836, 7035837, 7035838, 7035839, 7035840, 7035841, 7035842, 7035843, 7035844, 7035845, 7035846, 7035847, 7035848, 7035849 via cif-deposit CGI script. |
7035844.cif |
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Users of the data should acknowledge the original authors of the
structural data.