Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7110633
Preview
| Coordinates | 7110633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H12 O2 |
|---|---|
| Calculated formula | C10 H12 O2 |
| 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 | 6.2074 ± 0.0003 Å |
| b | 10.0187 ± 0.0005 Å |
| c | 11.5666 ± 0.0005 Å |
| α | 103.005 ± 0.002° |
| β | 93.424 ± 0.002° |
| γ | 94.572 ± 0.002° |
| Cell volume | 696.41 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7110633.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7110633.cif |
| 95565 | 2014-01-28 | cif/ Adding structures of 7110633, 7110634, 7110635 via cif-deposit CGI script. |
7110633.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.