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Information card for entry 4510685
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| Coordinates | 4510685.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | dabcoHClO4 |
|---|---|
| Chemical name | 1,4-diazabicyclo[2.2.2]octane perchlorate |
| Formula | C6 H13 Cl N2 O4 |
| Calculated formula | C6 H13 Cl N2 O4 |
| SMILES | Cl(=O)(=O)(=O)[O-].[NH+]12CCN(CC1)CC2 |
| Title of publication | New Polar Phases of 1,4-Diazabicyclo[2.2.2]octane Perchlorate, An NH+···N Hydrogen-Bonded Ferroelectric |
| Authors of publication | Olejniczak, Anna; Anioła, Michalina; Szafrański, Marek; Budzianowski, Armand; Katrusiak, Andrzej |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2872 |
| a | 8.6391 ± 0.0007 Å |
| b | 9.7496 ± 0.0008 Å |
| c | 10.6781 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 899.39 ± 0.13 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P c 21 n |
| Hall space group symbol | P -2n -2ac |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179653 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06. |
4510685.cif |
| 113124 | 2014-05-08 | cif/ Adding structures of 4510683, 4510684, 4510685, 4510686, 4510687, 4510688, 4510689, 4510690, 4510691, 4510692, 4510693, 4510694, 4510695, 4510696, 4510697, 4510698, 4510699, 4510700, 4510701, 4510702, 4510703, 4510704, 4510705, 4510706 via cif-deposit CGI script. |
4510685.cif |
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Users of the data should acknowledge the original authors of the
structural data.