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Information card for entry 2240402
Preview
| Coordinates | 2240402.cif |
|---|---|
| Structure factors | 2240402.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-(1,8-Dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)bis(5-methyltetrazolato-κ<i>N</i>^2^)nickel(II) |
|---|---|
| Formula | C20 H44 N14 Ni |
| Calculated formula | C20 H44 N14 Ni |
| SMILES | C1[NH]2CN(C[NH]3CC[NH]4[Ni]23(n2nnc(n2)C)([NH](CN(C4)CCCC)C1)n1nnc(n1)C)CCCC |
| Title of publication | Crystal structure of <i>trans</i>-(1,8-dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)bis(5-methyltetrazolato-κ<i>N</i>)nickel(II) from synchrotron data |
| Authors of publication | Kim, Dae-Woong; Shin, Jong Won; Kim, Jin Hong; Moon, Dohyun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 173 - 175 |
| a | 24.04 ± 0.005 Å |
| b | 12.923 ± 0.003 Å |
| c | 8.717 ± 0.0017 Å |
| α | 90° |
| β | 98.94 ± 0.03° |
| γ | 90° |
| Cell volume | 2675.2 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.62998 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240402.cif 2240402.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240402.cif 2240402.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240402.cif 2240402.hkl |
| 129981 | 2015-01-18 | cif/ hkl/ Adding structures of 2240402 via cif-deposit CGI script. |
2240402.cif 2240402.hkl |
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