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Information card for entry 1540382
Preview
| Coordinates | 1540382.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | L1TiFe |
|---|---|
| Formula | C41 H64 Fe N4 O0.5 P3 Ti |
| Calculated formula | C41 H64 Fe N4 O0.5 P3 Ti |
| SMILES | [Ti]1234[Fe]56[P](CN1c1c([N]4(c4ccccc4N2C[P]5(C(C)C)C(C)C)c2ccccc2N3C[P]6(C(C)C)C(C)C)cccc1)(C(C)C)C(C)C.O1CCCC1 |
| Title of publication | Configuring Bonds between First-Row Transition Metals. |
| Authors of publication | Eisenhart, Reed J.; Clouston, Laura J.; Lu, Connie C. |
| Journal of publication | Accounts of chemical research |
| Year of publication | 2015 |
| Journal volume | 48 |
| Journal issue | 11 |
| Pages of publication | 2885 - 2894 |
| a | 12.35 ± 0.0004 Å |
| b | 19.4587 ± 0.0006 Å |
| c | 19.7453 ± 0.0006 Å |
| α | 113.034 ± 0.0014° |
| β | 95.547 ± 0.0014° |
| γ | 101.183 ± 0.0015° |
| Cell volume | 4204.9 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1540382.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. |
1540382.cif |
| 170775 | 2015-12-06 | cif/ Updating files of 1540381, 1540382, 1540383, 1540384, 1540385, 1540386 Original log message: Adding full bibliography for 1540381--1540386.cif. |
1540382.cif |
| 169676 | 2015-10-23 | cif/ Adding structures of 1540382, 1540383, 1540384, 1540385, 1540386 via cif-deposit CGI script. |
1540382.cif |
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Users of the data should acknowledge the original authors of the
structural data.