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Information card for entry 1514915
Preview
Coordinates | 1514915.cif |
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Original paper (by DOI) | HTML |
Formula | C25 H25 N3 O5 |
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Calculated formula | C25 H25 N3 O5 |
SMILES | O=C(Cn1nnc(c1)COc1ccc(cc1)C(C)(C)C)c1c(=O)oc2c(c1)ccc(OC)c2 |
Title of publication | Design and synthesis of triazolyl coumarins as Hg2+ selective fluorescent chemosensors. |
Authors of publication | Ho, I-Ting; Lai, Ting-Ling; Wu, Ren-Tsung; Tsai, Ming-Tsung; Wu, Chun-Ming; Lee, Gene-Hsiang; Chung, Wen-Sheng |
Journal of publication | The Analyst |
Year of publication | 2012 |
Journal volume | 137 |
Journal issue | 24 |
Pages of publication | 5770 - 5776 |
a | 5.7298 ± 0.0004 Å |
b | 11.442 ± 0.0008 Å |
c | 17.7012 ± 0.0013 Å |
α | 96.531 ± 0.002° |
β | 96.165 ± 0.002° |
γ | 93.056 ± 0.002° |
Cell volume | 1143.77 ± 0.14 Å3 |
Cell temperature | 220 ± 2 K |
Ambient diffraction temperature | 220 ± 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 | 0.1129 |
Residual factor for significantly intense reflections | 0.0805 |
Weighted residual factors for significantly intense reflections | 0.1918 |
Weighted residual factors for all reflections included in the refinement | 0.2179 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 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. |
1514915.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 {}' |
1514915.cif |
110778 | 2014-04-20 | cif/ Adding structures of 1514914, 1514915 via cif-deposit CGI script. |
1514915.cif |
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Users of the data should acknowledge the original authors of the
structural data.