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Information card for entry 1502289
Preview
Coordinates | 1502289.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H10 F2 N2 O5 |
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Calculated formula | C15 H10 F2 N2 O5 |
SMILES | O=C(Nc1cccc(c1F)C(=O)OC)c1c(F)c(N(=O)=O)ccc1 |
Title of publication | Planar macrocyclic fluoropentamers as supramolecular organogelators. |
Authors of publication | Ren, Changliang; Xu, Shengyu; Xu, Jun; Chen, Hongyu; Zeng, Huaqiang |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 15 |
Pages of publication | 3840 - 3843 |
a | 4.8822 ± 0.0005 Å |
b | 14.1165 ± 0.0015 Å |
c | 10.0699 ± 0.0011 Å |
α | 90° |
β | 93.89 ± 0.002° |
γ | 90° |
Cell volume | 692.41 ± 0.13 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 5 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0648 |
Residual factor for significantly intense reflections | 0.0552 |
Weighted residual factors for significantly intense reflections | 0.1425 |
Weighted residual factors for all reflections included in the refinement | 0.1498 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
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. |
1502289.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 {}' |
1502289.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502289.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502289.cif |
35592 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502289 via cif-deposit CGI script. |
1502289.cif |
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