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Information card for entry 7015231
Preview
| Coordinates | 7015231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H25 N2 O2 P S2 |
|---|---|
| Calculated formula | C15 H25 N2 O2 P S2 |
| SMILES | P(=S)(OC(C)C)(OC(C)C)NC(=S)Nc1c(cccc1C)C |
| Title of publication | Intramolecular hydrogen bonding controls 1,3-N,S- vs. 1,5-S,S'-coordination in Ni(II) complexes of N-thiophosphorylated thioureas RNHC(S)NHP(S)(OiPr)2. |
| Authors of publication | Babashkina, Maria G.; Safin, Damir A.; Bolte, Michael; Srebro, Monika; Mitoraj, Mariusz; Uthe, André; Klein, Axel; Köckerling, Martin |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 13 |
| Pages of publication | 3142 - 3153 |
| a | 10.1225 ± 0.0006 Å |
| b | 10.4047 ± 0.0007 Å |
| c | 10.5936 ± 0.0007 Å |
| α | 114.921 ± 0.005° |
| β | 92.754 ± 0.005° |
| γ | 107.18 ± 0.005° |
| Cell volume | 947.35 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0295 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7015231.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7015231.cif |
| 179856 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/52. |
7015231.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015231.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015231.cif |
| 21097 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015231, 7015232, 7015233, 7015234, 7015235, 7015236, 7015237, 7015238 via cif-deposit CGI script. |
7015231.cif |
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Users of the data should acknowledge the original authors of the
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