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Information card for entry 7110635
Preview
| Coordinates | 7110635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H14 O3 |
|---|---|
| Calculated formula | C10 H14 O3 |
| Title of publication | When is a polymorph not a polymorph? Helical trimeric O‒H···O synthons in trans-1,4-diethynylcyclohexane-1,4-diol |
| Authors of publication | Bilton, Clair; Howard, Judith A. K.; Laxmi Madhavi, N. N.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C. |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 17 |
| Pages of publication | 1675 |
| a | 9.925 ± 0.002 Å |
| b | 6.1343 ± 0.0012 Å |
| c | 16.725 ± 0.003 Å |
| α | 90° |
| β | 104.12 ± 0.03° |
| γ | 90° |
| Cell volume | 987.5 ± 0.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0889 |
| Residual factor for significantly intense reflections | 0.0888 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.792 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180220 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/06. |
7110635.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. |
7110635.cif |
| 95565 | 2014-01-28 | cif/ Adding structures of 7110633, 7110634, 7110635 via cif-deposit CGI script. |
7110635.cif |
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Users of the data should acknowledge the original authors of the
structural data.