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Information card for entry 1507087
Preview
| Coordinates | 1507087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C53 H62 I2 O5 |
|---|---|
| Calculated formula | C53 H62 I2 O5 |
| SMILES | Ic1cc(OCCCCCC)c(C#Cc2cc3C(=O)c4cc(ccc4c3cc2)C#Cc2c(OCCCCCC)cc(I)c(OCCCCCC)c2)cc1OCCCCCC |
| Title of publication | Nanoscale aryleneethynylene molecular wires with reversible fluorenone electrochemistry for self-assembly onto metal surfaces. |
| Authors of publication | Wang, Changsheng; Batsanov, Andrei S.; Bryce, Martin R.; Sage, Ian |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 13 |
| Pages of publication | 2181 - 2184 |
| a | 9.9862 ± 0.0014 Å |
| b | 15.134 ± 0.003 Å |
| c | 17.31 ± 0.004 Å |
| α | 102.56 ± 0.03° |
| β | 94.34 ± 0.02° |
| γ | 107.62 ± 0.02° |
| Cell volume | 2405.4 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0848 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1958 |
| Weighted residual factors for all reflections included in the refinement | 0.2089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507087.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. |
1507087.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 {}' |
1507087.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507087.cif |
| 51665 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507087, 1507088 via cif-deposit CGI script. |
1507087.cif |
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