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Information card for entry 4504821
Preview
| Coordinates | 4504821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (H~4~Qim)(H~2~O)~4~ |
|---|---|
| Formula | C12 H18 N8 O4 |
| Calculated formula | C12 H10 N8 O4 |
| SMILES | O.O.O.O.[nH]1cnc(c1)c1nc([nH]c1)c1[nH]cc(n1)c1nc[nH]c1 |
| Title of publication | Multidimensional Networks of π-Conjugated Oligomers: Crystal Structures of 4,4‘:2‘,2‘ ‘:4‘ ‘,4‘ ‘‘-Quaterimidazole in Hydrate, Protonated Salt, and Dinucleic Copper Complexes |
| Authors of publication | Murata, Tsuyoshi; Morita, Yasushi; Fukui, Kozo; Yakiyama, Yumi; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji; Nakasuji, Kazuhiro |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 1043 |
| a | 7.2964 ± 0.0004 Å |
| b | 20.9295 ± 0.001 Å |
| c | 10.79 ± 0.0006 Å |
| α | 90° |
| β | 103.888 ± 0.002° |
| γ | 90° |
| Cell volume | 1599.57 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1333 |
| Residual factor for significantly intense reflections | 0.0877 |
| Weighted residual factors for significantly intense reflections | 0.1972 |
| Weighted residual factors for all reflections included in the refinement | 0.2278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179583 (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 4/50/48. |
4504821.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 {}' |
4504821.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504821.cif |
| 47559 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504821 via cif-deposit CGI script. |
4504821.cif |
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Users of the data should acknowledge the original authors of the
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