Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105514
Preview
| Coordinates | 2105514.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4,4'-Biphenol‒1,4-diazabicyclo[2.2.2]octane (1/1). |
|---|---|
| Formula | C18 H22 N2 O2 |
| Calculated formula | C18 H22 N2 O2 |
| Title of publication | Formation of One-Dimensional Chains, Two-Dimensional Bilayers and a Three-Dimensional Diamondoid Architecture in Hydrogen-Bonded Adducts of 4,4'-Biphenol with 1,4-Diazabicyclo[2.2.2]octane and 1,2-Diaminoethane |
| Authors of publication | Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.; Patterson, I. L. J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 151 - 161 |
| a | 12.151 ± 0.0009 Å |
| b | 6.3202 ± 0.0004 Å |
| c | 21.051 ± 0.002 Å |
| α | 90° |
| β | 98.875 ± 0.01° |
| γ | 90° |
| Cell volume | 1597.3 ± 0.2 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0753 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for all reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections | 1.022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.2 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105514.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 {}' |
2105514.cif |
| 90903 | 2013-11-21 | cif/ Adding structures of 2105514, 2105515, 2105516 via cif-deposit CGI script. |
2105514.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.