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Information card for entry 4341018
Preview
| Coordinates | 4341018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis[di(pyrazol-1-yl)dihydridoborate][dipyrido[3,2-a:2',3'-c]- (6,7,8,9-tetrahydro)phenazine] iron(II) di-isopropylether solvate |
|---|---|
| Formula | C36 H44 B2 Fe N12 O |
| Calculated formula | C30 H30 B2 Fe N12 |
| SMILES | [BH2]1n2ccc[n]2[Fe]23([n]4n1ccc4)([n]1c4c(ccc1)c1nc5CCCCc5nc1c1c4[n]3ccc1)[n]1cccn1[BH2]n1[n]2ccc1 |
| 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 | 33.5926 ± 0.0007 Å |
| b | 33.5926 ± 0.0007 Å |
| c | 14.4627 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 16320.6 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 142 |
| Hermann-Mauguin space group symbol | I 41/a c d :2 |
| Hall space group symbol | -I 4bd 2c |
| Residual factor for all reflections | 0.109 |
| Residual factor for significantly intense reflections | 0.085 |
| Weighted residual factors for significantly intense reflections | 0.2574 |
| Weighted residual factors for all reflections included in the refinement | 0.2851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179513 (current) | 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 4/34/10. |
4341018.cif |
| 171438 | 2015-12-11 | cod/ (antanas@echidna.ibt.lt) Replacing '’' sequences with a quotation mark ("'") in _chemical_name_systematic tag values in multiple entries. |
4341018.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. |
4341018.cif |
| 122657 | 2014-08-31 | cif/ Adding structures of 4341018 via cif-deposit CGI script. |
4341018.cif |
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