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Information card for entry 2022657
Preview
| Coordinates | 2022657.cif |
|---|---|
| Structure factors | 2022657.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>cis</i>-Dichlorido[(5<i>SR</i>,7<i>RS</i>,12<i>SR</i>,14<i>RS</i>)-5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane]iron(III) chloride |
|---|---|
| Formula | C14 H32 Cl3 Fe N4 |
| Calculated formula | C14 H32 Cl3 Fe N4 |
| Title of publication | Geometric isomers of dichloridoiron(III) complexes of CTMC (5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane) |
| Authors of publication | DeLancey, Stephanie S.; Clendening, Reese A.; Zeller, Matthias; Ren, Tong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 9 |
| Pages of publication | 507 - 514 |
| a | 9.2912 ± 0.0012 Å |
| b | 11.9579 ± 0.0019 Å |
| c | 17.267 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1918.4 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1679 |
| Weighted residual factors for all reflections included in the refinement | 0.1961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277477 (current) | 2022-08-31 | cif/ hkl/ Adding structures of 2022655, 2022656, 2022657 via cif-deposit CGI script. |
2022657.cif 2022657.hkl |
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Users of the data should acknowledge the original authors of the
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