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Information card for entry 4123366
Preview
| Coordinates | 4123366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | brines05 |
|---|---|
| Chemical name | brines05 |
| Formula | C12 H27 F3 Fe N4 O5 S |
| Calculated formula | C12 H27 F3 Fe N4 O5 S |
| SMILES | [Fe]1234(OC(C)(C)C(=[N]1CC[N]2(CC[NH2]3)CC[NH2]4)C)[OH2].S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Water-Soluble Fe(II)-H2O Complex with a Weak O-H Bond Transfers a Hydrogen Atom via an Observable Monomeric Fe(III)-OH. |
| Authors of publication | Brines, Lisa M.; Coggins, Michael K.; Poon, Penny Chaau Yan; Toledo, Santiago; Kaminsky, Werner; Kirk, Martin L.; Kovacs, Julie A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 6 |
| Pages of publication | 2253 - 2264 |
| a | 9.49 ± 0.0002 Å |
| b | 9.929 ± 0.0003 Å |
| c | 10.876 ± 0.0003 Å |
| α | 100.511 ± 0.0011° |
| β | 98.054 ± 0.0011° |
| γ | 99.392 ± 0.0015° |
| Cell volume | 978.74 ± 0.05 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179035 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123366.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4123366.cif |
| 132896 | 2015-03-04 | cif/ Updating files of 4123366, 4123367, 4123368 Original log message: Adding full bibliography for 4123366--4123368.cif. |
4123366.cif |
| 130588 | 2015-02-04 | cif/ Adding structures of 4123366 via cif-deposit CGI script. |
4123366.cif |
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