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Information card for entry 2232474
Preview
| Coordinates | 2232474.cif |
|---|---|
| Structure factors | 2232474.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-Bis(thiocyanato-κ<i>N</i>)tetrakis(3,4,5-trimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II)–3,4,5-trimethyl-1<i>H</i>-pyrazole (1/1) |
|---|---|
| Formula | C32 H50 N12 Ni S2 |
| Calculated formula | C32 H50 N12 Ni S2 |
| SMILES | [Ni](N=C=S)(N=C=S)([n]1[nH]c(c(c1C)C)C)([n]1[nH]c(C)c(C)c1C)([n]1[nH]c(C)c(C)c1C)[n]1[nH]c(c(c1C)C)C.n1[nH]c(C)c(C)c1C |
| Title of publication | <i>trans</i>-Bis(thiocyanato-κ<i>N</i>)tetrakis(3,4,5-trimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II)–3,4,5-trimethyl-1<i>H</i>-pyrazole (1/1) |
| Authors of publication | Hossaini Sadr, Moayad; Engle, James T.; Ziegler, Christopher J.; Soltani, Behzad; Mousavi, Zahra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1603 - m1604 |
| a | 8.64 ± 0.008 Å |
| b | 12.561 ± 0.011 Å |
| c | 19.3 ± 0.02 Å |
| α | 101.815 ± 0.015° |
| β | 98.817 ± 0.016° |
| γ | 107.895 ± 0.011° |
| Cell volume | 1898 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1056 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.1891 |
| Weighted residual factors for all reflections included in the refinement | 0.2398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232474.cif 2232474.hkl |
| 181246 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/24. |
2232474.cif 2232474.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232474.cif 2232474.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2232474.cif 2232474.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232474.cif 2232474.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. | 2232474.cif 2232474.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232474.cif 2232474.hkl |
| 31136 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232474 via cif-deposit CGI script. |
2232474.cif |
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