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Information card for entry 4329563
Preview
| Coordinates | 4329563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Cr(phen)3](OTf)2 |
|---|---|
| Chemical name | tris-(Phenanthroline)-chromium(ii) ditriflate |
| Formula | C38 H24 Cr F6 N6 O6 S2 |
| Calculated formula | C38 H24 Cr F6 N6 O6 S2 |
| Title of publication | Scrutinizing Low-Spin Cr(II) Complexes |
| Authors of publication | Christopher C. Scarborough; Stephen Sproules; Christian J. Doonan; Karl S. Hagen; Thomas Weyhermüller; Karl Wieghardt |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 6969 - 6982 |
| a | 9.4602 ± 0.0008 Å |
| b | 13.5845 ± 0.0011 Å |
| c | 14.9225 ± 0.0013 Å |
| α | 96.019 ± 0.002° |
| β | 103.23 ± 0.002° |
| γ | 102.314 ± 0.002° |
| Cell volume | 1799.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0666 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1371 |
| Weighted residual factors for all reflections included in the refinement | 0.144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4329563.cif |
| 179398 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/95. |
4329563.cif |
| 78620 | 2013-04-02 | cif/ Adding structures of 4329563 via cif-deposit CGI script. |
4329563.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.