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Information card for entry 4067740
Preview
| Coordinates | 4067740.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C27 H27 N P2 S2 |
|---|---|
| Calculated formula | C27 H27 N P2 S2 |
| SMILES | c1(ccccc1)P(c1ccccc1)(CN(CP(c1ccccc1)(c1ccccc1)=S)C)=S |
| Title of publication | Reactivity of [Fe2(CO)6(μ-S2)] toward a Base-Containing Diphosphine (Ph2PCH2)2NCH3: Formation of Diiron Carbonyl Compounds Having Polydentate Heterofunctionalized Phosphine (PNS = Ph2PCH2N(CH3)CH2S) and Bidentate Thiophosphinito (Ph2PS = PS) Bridges |
| Authors of publication | Lounissi, Sondès; Capon, Jean-François; Gloaguen, Frédéric; Matoussi, Fatma; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 5 |
| Pages of publication | 1296 |
| a | 15.3111 ± 0.0008 Å |
| b | 7.7994 ± 0.0004 Å |
| c | 21.3862 ± 0.0012 Å |
| α | 90° |
| β | 103.533 ± 0.006° |
| γ | 90° |
| Cell volume | 2483 ± 0.2 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4067740.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4067740.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4067740.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067740.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067740.cif |
| 34280 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067737, 4067738, 4067739, 4067740 via cif-deposit CGI script. |
4067740.cif |
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Users of the data should acknowledge the original authors of the
structural data.