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Information card for entry 1506844
Preview
| Coordinates | 1506844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H26 O4 |
|---|---|
| Calculated formula | C30 H26 O4 |
| SMILES | O1c2c(c3c(OC1(C)C)ccc(c3)c1ccc3OC(Oc4c(c3c1)cccc4)(C)C)cccc2 |
| Title of publication | New Biphenyl Derivative with Planar Phenyl−Phenyl Conformation in Crystal at Room Temperature Exhibits Highly Efficient UV Light-Emitting |
| Authors of publication | Zhang, Haiquan; Yang, Bing; Zheng, Yan; Yang, Guangdi; Ye, Ling; Ma, Yuguang; Chen, Xinfang; Cheng, Gang; Liu, Shiyong |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2004 |
| Journal volume | 108 |
| Journal issue | 28 |
| Pages of publication | 9571 |
| a | 13.2938 ± 0.0016 Å |
| b | 7.32 ± 0.0017 Å |
| c | 12.7067 ± 0.0011 Å |
| α | 90° |
| β | 103.61 ± 0.03° |
| γ | 90° |
| Cell volume | 1201.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1117 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.837 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506844.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506844.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 {}' |
1506844.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506844.cif |
| 51483 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506844 via cif-deposit CGI script. |
1506844.cif |
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