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Information card for entry 4501696
Preview
| Coordinates | 4501696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | dabco hydroiodide |
|---|---|
| Chemical name | 1,4-diazabicyclo[2.2.2]octane hydroiodide |
| Formula | C6 H13 I N2 |
| Calculated formula | C6 H13 I N2 |
| Title of publication | Proton Disorder in NH···N Bonded [dabcoH]+I−Relaxor: New Insights into H-Disordering in a One-Dimensional H2O Ice Analogue |
| Authors of publication | Szafrański, Marek; Katrusiak, Andrzej; McIntyre, Garry J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 4334 |
| a | 7.0925 ± 0.001 Å |
| b | 7.0925 ± 0.001 Å |
| c | 5.3437 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 232.79 ± 0.07 Å3 |
| Cell temperature | 298 ± 1 K |
| Ambient diffraction temperature | 298 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 187 |
| Hermann-Mauguin space group symbol | P -6 m 2 |
| Hall space group symbol | P -6 2 |
| Residual factor for all reflections | 0.0662 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.8372 Å |
| Diffraction radiation type | hotneutrons |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179547 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/16. |
4501696.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
4501696.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501696.cif |
| 36043 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501696, 4501697, 4501698, 4501699 via cif-deposit CGI script. |
4501696.cif |
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Users of the data should acknowledge the original authors of the
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