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Information card for entry 4336060
Preview
| Coordinates | 4336060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H32 N2 O4 S2 V |
|---|---|
| Calculated formula | C18 H32 N2 O4 S2 V |
| SMILES | [V]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)(N=C=S)N=C=S |
| Title of publication | First Row Transition Metal(II) Thiocyanate Complexes, and Formation of 1-, 2-, and 3-Dimensional Extended Network Structures of M(NCS)2(Solvent)2 (M = Cr, Mn, Co) Composition |
| Authors of publication | Endrit Shurdha; Curtis E. Moore; Arnold L. Rheingold; Saul H. Lapidus; Peter W. Stephens; Atta M. Arif; Joel S. Miller |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 10583 - 10594 |
| a | 15.2033 ± 0.0003 Å |
| b | 10.0157 ± 0.0002 Å |
| c | 16.1131 ± 0.0003 Å |
| α | 90° |
| β | 111.614 ± 0.0013° |
| γ | 90° |
| Cell volume | 2281.05 ± 0.08 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.077 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4336060.cif |
| 179463 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/60. |
4336060.cif |
| 102030 | 2014-02-19 | cif/ Adding structures of 4336060 via cif-deposit CGI script. |
4336060.cif |
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Users of the data should acknowledge the original authors of the
structural data.