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Information card for entry 2227999
Preview
| Coordinates | 2227999.cif |
|---|---|
| Structure factors | 2227999.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diazidobis[4,4,5,5-tetramethyl-2-(1,3-thiazol-2-yl)-2-imidazoline-1-oxyl 3-oxide-κ^2^<i>N</i>^1^,<i>O</i>^3^]nickel(II) |
|---|---|
| Formula | C20 H28 N12 Ni O4 S2 |
| Calculated formula | C20 H28 N12 Ni O4 S2 |
| SMILES | c1c[n]2c(C3=N(=O)C(C(C)(C)[N]3=[O][Ni]32([n]2ccsc2C2[N](C(C(C)(N=2=O)C)(C)C)=[O]3)(N=N#N)N=N#N)(C)C)s1 |
| Title of publication | Diazidobis[4,4,5,5-tetramethyl-2-(1,3-thiazol-2-yl)-2-imidazoline-1-oxyl 3-oxide-κ^2^<i>N</i>^1^,<i>O</i>^3^]nickel(II) |
| Authors of publication | Chang, Jiu Li; Gao, Zhi Yong; Zhao, Ning |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1481 |
| a | 9.9212 ± 0.0007 Å |
| b | 12.1732 ± 0.0008 Å |
| c | 11.1795 ± 0.0008 Å |
| α | 90° |
| β | 102.695 ± 0.001° |
| γ | 90° |
| Cell volume | 1317.17 ± 0.16 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 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 | 0.0261 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0639 |
| Weighted residual factors for all reflections included in the refinement | 0.0652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181200 (current) | 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 2/22/79. |
2227999.cif 2227999.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. |
2227999.cif 2227999.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227999.cif 2227999.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. | 2227999.cif 2227999.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227999.cif 2227999.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227999.cif 2227999.hkl |
| 5036 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227999 via cif-deposit CGI script. |
2227999.cif |
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Users of the data should acknowledge the original authors of the
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