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Information card for entry 2237727
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| Coordinates | 2237727.cif |
|---|---|
| Structure factors | 2237727.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bromido(1,4,7,10,13-pentaazacyclohexadecane)cobalt(III) dibromide dihydrate |
|---|---|
| Formula | C11 H31 Br3 Co N5 O2 |
| Calculated formula | C11 H31 Br3 Co N5 O2 |
| SMILES | C1C[NH]2[Co]345([NH]1CC[NH]4CC[NH]5CCC[NH]3CC2)Br.O.[Br-].[Br-].O |
| Title of publication | Bromido(1,4,7,10,13-pentaazacyclohexadecane)cobalt(III) dibromide dihydrate |
| Authors of publication | Kurisaki, Tsutomu; Hamano, Makoto; Wakita, Hisanobu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | m179 - m180 |
| a | 13.139 ± 0.003 Å |
| b | 9.6674 ± 0.0018 Å |
| c | 15.393 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1955.2 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 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 2/23/77. |
2237727.cif 2237727.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. |
2237727.cif 2237727.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237727.cif 2237727.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237727.cif 2237727.hkl |
| 85487 | 2013-05-07 | cif/ Adding structures of 2237727 via cif-deposit CGI script. |
2237727.cif |
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Users of the data should acknowledge the original authors of the
structural data.