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Information card for entry 2238975
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| Coordinates | 2238975.cif |
|---|---|
| Structure factors | 2238975.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Diazabicyclo[2.2.2]octane-1,4-diium bis(3-chlorobenzoate) |
|---|---|
| Formula | C20 H22 Cl2 N2 O4 |
| Calculated formula | C20 H22 Cl2 N2 O4 |
| SMILES | Clc1cccc(c1)C(=O)[O-].Clc1cc(ccc1)C(=O)[O-].[NH+]12CC[NH+](CC1)CC2 |
| Title of publication | 1,4-Diazabicyclo[2.2.2]octane-1,4-diium bis(3-chlorobenzoate) |
| Authors of publication | Yao, Zi-Shuo; Sato, Osamu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o154 |
| a | 7.332 ± 0.004 Å |
| b | 10.512 ± 0.006 Å |
| c | 13.517 ± 0.007 Å |
| α | 79.74 ± 0.03° |
| β | 76.68 ± 0.02° |
| γ | 85.47 ± 0.02° |
| Cell volume | 996.8 ± 0.9 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.914 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238975.cif 2238975.hkl |
| 181308 | 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 2/23/89. |
2238975.cif 2238975.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. |
2238975.cif 2238975.hkl |
| 104807 | 2014-03-11 | cif/ hkl/ Adding structures of 2238975 via cif-deposit CGI script. |
2238975.cif 2238975.hkl |
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Users of the data should acknowledge the original authors of the
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