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Information card for entry 2229015
Preview
| Coordinates | 2229015.cif |
|---|---|
| Structure factors | 2229015.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2-{[2-(isopropylazaniumyl)ethyl]iminomethyl}-6-methoxyphenolato)copper(II) bis(thiocyanate) |
|---|---|
| Formula | C28 H40 Cu N6 O4 S2 |
| Calculated formula | C28 H40 Cu N6 O4 S2 |
| SMILES | c12c(c(ccc1)OC)O[Cu]1([N](=C2)CC[NH2+]C(C)C)[N](=Cc2c(c(ccc2)OC)O1)CC[NH2+]C(C)C.N#C[S-].N#C[S-] |
| Title of publication | Bis(2-{[2-(isopropylazaniumyl)ethyl]iminomethyl}-6-methoxyphenolato)copper(II) bis(thiocyanate) |
| Authors of publication | Yuan, Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m201 |
| a | 13.5307 ± 0.0012 Å |
| b | 9.7992 ± 0.0009 Å |
| c | 24.114 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3197.3 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1091 |
| Residual factor for significantly intense reflections | 0.078 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.1431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229015.cif 2229015.hkl |
| 181211 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/90. |
2229015.cif 2229015.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229015.cif 2229015.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229015.cif 2229015.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229015.cif 2229015.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229015.cif 2229015.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229015.cif 2229015.hkl |
| 12033 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229015 via cif-deposit CGI script. |
2229015.cif |
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Users of the data should acknowledge the original authors of the
structural data.