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Information card for entry 4336057
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| Coordinates | 4336057.cif |
|---|---|
| Structure factors | 4336057.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H6 Cr N4 S2 |
|---|---|
| Calculated formula | C6 H6 Cr N4 S2 |
| SMILES | [Cr](N=C=S)(N=C=S)([N]#CC)[N]#CC |
| 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 | 9.08966 ± 0.00013 Å |
| b | 9.16685 ± 0.00011 Å |
| c | 12.6894 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1057.33 ± 0.03 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Goodness-of-fit parameter for all reflections | 1.301 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 0.699768 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
4336057.cif 4336057.hkl |
| 181932 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/33. |
4336057.cif 4336057.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4336057.cif 4336057.hkl |
| 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. |
4336057.cif 4336057.hkl |
| 103164 | 2014-02-25 | hkl/4 Adding Fobs files for entries coming from J. Org. Chem. and Inorg. Chem. 2013 |
4336057.cif 4336057.hkl |
| 102027 | 2014-02-19 | cif/ Adding structures of 4336057 via cif-deposit CGI script. |
4336057.cif |
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