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Information card for entry 1504965
Preview
Coordinates | 1504965.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C26 H26 N2 O2 S |
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Calculated formula | C26 H26 N2 O2 S |
SMILES | c1(c(cc2C3(c4cc(c(cc4Oc2c1)NCC)C)c1c(C(=O)S3)cccc1)C)NCC |
Title of publication | Hg2+ selective fluorescent and colorimetric sensor: its crystal structure and application to bioimaging. |
Authors of publication | Chen, Xiaoqiang; Nam, Seong-Won; Jou, Min Jung; Kim, Youngmee; Kim, Sung-Jin; Park, Sungsu; Yoon, Juyoung |
Journal of publication | Organic letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 22 |
Pages of publication | 5235 - 5238 |
a | 10.068 ± 0.002 Å |
b | 16.117 ± 0.003 Å |
c | 13.49 ± 0.003 Å |
α | 90° |
β | 95.75 ± 0.03° |
γ | 90° |
Cell volume | 2178 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.203 |
Residual factor for significantly intense reflections | 0.0575 |
Weighted residual factors for significantly intense reflections | 0.1015 |
Weighted residual factors for all reflections included in the refinement | 0.1363 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.842 |
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. |
1504965.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. |
1504965.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 {}' |
1504965.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504965.cif |
42507 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504965 via cif-deposit CGI script. |
1504965.cif |
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Users of the data should acknowledge the original authors of the
structural data.