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Information card for entry 2226646
Preview
| Coordinates | 2226646.cif |
|---|---|
| Structure factors | 2226646.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Diazoniabicyclo[2.2.2]octane bis(2,4,6-trinitrophenolate) |
|---|---|
| Formula | C18 H18 N8 O14 |
| Calculated formula | C18 H18 N8 O14 |
| SMILES | c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.C1[NH+]2CC[NH+](C1)CC2.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O |
| Title of publication | 1,4-Diazoniabicyclo[2.2.2]octane bis(2,4,6-trinitrophenolate) |
| Authors of publication | SiMa, Weiwei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1584 |
| a | 15.3808 ± 0.0011 Å |
| b | 7.152 ± 0.0005 Å |
| c | 25.3527 ± 0.0014 Å |
| α | 90° |
| β | 125.496 ± 0.002° |
| γ | 90° |
| Cell volume | 2270.6 ± 0.3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181187 (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 2/22/66. |
2226646.cif 2226646.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. |
2226646.cif 2226646.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226646.cif 2226646.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. | 2226646.cif 2226646.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226646.cif 2226646.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226646.cif 2226646.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226646.cif |
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Users of the data should acknowledge the original authors of the
structural data.