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Information card for entry 4306953
Preview
| Coordinates | 4306953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H42 F6 Fe Mo N5 O P S6 |
|---|---|
| Calculated formula | C27 H42 F6 Fe Mo N5 O P S6 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[Mo]123([S]=C(S1)N(CC)CC)([S]=C(S3)N(CC)CC)(SC(=[S]2)N(CC)CC)N=N[c]12[cH]3[Fe]456789%101([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]3[c]8(OC)[cH]9[cH]2%10 |
| Title of publication | Iron‒Molybdenum Charge-Transfer Hybrids Containing Organometallic and Inorganic Fragments Bridged by Aryldiazenido Ligands in a μ-η6:η1 Coordination Mode: Syntheses, Characterization, X-ray Structures, Electrochemistry, and Theoretical Investigation |
| Authors of publication | Manzur, Carolina; Millán, Lorena; Fuentealba, Mauricio; Hamon, Jean-René; Toupet, Loïc; Kahlal, Samia; Saillard, Jean-Yves; Carrillo, David |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 4 |
| Pages of publication | 1123 - 1134 |
| a | 10.0854 ± 0.0003 Å |
| b | 16.2396 ± 0.0007 Å |
| c | 25.236 ± 0.0009 Å |
| α | 92.994 ± 0.003° |
| β | 93.952 ± 0.003° |
| γ | 107.908 ± 0.003° |
| Cell volume | 3911.9 ± 0.3 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1732 |
| Residual factor for significantly intense reflections | 0.0776 |
| Weighted residual factors for significantly intense reflections | 0.1578 |
| Weighted residual factors for all reflections included in the refinement | 0.1942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210311 (current) | 2018-09-01 | cif/4/ Updating bibliography in entries 4306952-4306953, 4333040. Marking entry 4333040 as a duplicate of entry 4306953. |
4306953.cif |
| 179107 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/69. |
4306953.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306953.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306953.cif |
| 30779 | 2011-12-11 | smi/4 Adding SMILES for compounds containing PF6- |
4306953.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4306953.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4306953.cif |
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