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Information card for entry 4000966
Preview
| Coordinates | 4000966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | (hexyl)2NThPhDCDHF (6) |
|---|---|
| Formula | C32 H38 N4 O S |
| Calculated formula | C32 H38 N4 O S |
| SMILES | N(CCCCCC)(CCCCCC)c1sc(cc1)c1ccc(cc1)C1=C(C(OC1(C)C)=C(C#N)C#N)C#N |
| Title of publication | Bright, Red Single-Molecule Emitters: Synthesis and Properties of Environmentally Sensitive Dicyanomethylenedihydrofuran (DCDHF) Fluorophores with Bisaromatic Conjugation. |
| Authors of publication | Lu, Zhikuan; Liu, Na; Lord, Samuel J.; Bunge, Scott D.; Moerner, W. E.; Twieg, Robert J. |
| Journal of publication | Chemistry of materials : a publication of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 21 |
| Journal issue | 5 |
| Pages of publication | 797 |
| a | 8.5644 ± 0.0012 Å |
| b | 11.8532 ± 0.0017 Å |
| c | 15.018 ± 0.002 Å |
| α | 77.957 ± 0.002° |
| β | 83.968 ± 0.002° |
| γ | 74.803 ± 0.002° |
| Cell volume | 1436.8 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.766 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4000966.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4000966.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 {}' |
4000966.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4000966.cif |
| 38849 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4000965, 4000966, 4000967 via cif-deposit CGI script. |
4000966.cif |
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Users of the data should acknowledge the original authors of the
structural data.