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Information card for entry 4340999
Preview
| Coordinates | 4340999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis[di(pyrazol-1-yl)dihydridoborate][1,4,8,9-tetraaza-triphenylene]- iron(II) di-[1,4,8,9-tetraaza-triphenylene] solvate |
|---|---|
| Formula | C54 H40 B2 Fe N20 |
| Calculated formula | C54 H40 B2 Fe N20 |
| SMILES | c12c(cccn2)c2c(c3c1nccc3)nccn2.[Fe]123([n]4cccn4[BH2]n4[n]1ccc4)([n]1cccn1[BH2]n1[n]2ccc1)[n]1c2c4c(ccc[n]34)c3c(c2ccc1)nccn3.c12c(cccn2)c2c(c3c1nccc3)nccn2 |
| Title of publication | A homologous series of [Fe(H₂Bpz₂)₂(L)] spin-crossover complexes with annelated bipyridyl co-ligands. |
| Authors of publication | Kulmaczewski, Rafal; Shepherd, Helena J.; Cespedes, Oscar; Halcrow, Malcolm A. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 18 |
| Pages of publication | 9809 - 9817 |
| a | 26.1963 ± 0.0016 Å |
| b | 13.8773 ± 0.0006 Å |
| c | 14.9472 ± 0.0008 Å |
| α | 90° |
| β | 119.38 ± 0.004° |
| γ | 90° |
| Cell volume | 4734.9 ± 0.5 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0965 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4340999.cif |
| 179512 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/09. |
4340999.cif |
| 126868 | 2014-11-11 | cif/ Updating files of 4340990, 4340991, 4340992, 4340993, 4340994, 4340995, 4340996, 4340997, 4340998, 4340999, 4341000, 4341001, 4341002, 4341003, 4341004, 4341005, 4341006, 4341007, 4341008, 4341009, 4341010, 4341011, 4341012, 4341013, 4341014, 4341015, 4341016, 4341017, 4341018 Original log message: Adding full bibliography for 4340990--4341018.cif. |
4340999.cif |
| 122653 | 2014-08-31 | cif/ Adding structures of 4340997, 4340998, 4340999, 4341000, 4341001, 4341002, 4341003, 4341004, 4341005, 4341006, 4341007 via cif-deposit CGI script. |
4340999.cif |
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Users of the data should acknowledge the original authors of the
structural data.