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Information card for entry 1515507
Preview
Coordinates | 1515507.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H60 F24 N8 O4 P4 |
---|---|
Calculated formula | C52 H60 F24 N8 O4 P4 |
SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C.n12cc[n+](Cc3ccc(Cn4cc[n+](c4)c4ccc(n5cc[n+](Cc6ccc(C[n+]7ccn(c8ccc2cc8)c7)cc6)c5)cc4)cc3)c1 |
Title of publication | A dual-functional tetrakis-imidazolium macrocycle for supramolecular assembly |
Authors of publication | Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Beer, Paul D. |
Journal of publication | Chemical Science |
Year of publication | 2011 |
Journal volume | 2 |
Journal issue | 3 |
Pages of publication | 494 |
a | 9.5897 ± 0.0001 Å |
b | 10.4314 ± 0.0002 Å |
c | 32.0723 ± 0.0005 Å |
α | 90° |
β | 97.2039 ± 0.0007° |
γ | 90° |
Cell volume | 3182.99 ± 0.09 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0962 |
Residual factor for significantly intense reflections | 0.0622 |
Weighted residual factors for all reflections | 0.1538 |
Weighted residual factors for significantly intense reflections | 0.1357 |
Weighted residual factors for all reflections included in the refinement | 0.1538 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9884 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1515507.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 {}' |
1515507.cif |
111843 | 2014-04-28 | cif/ Adding structures of 1515503, 1515504, 1515505, 1515506, 1515507, 1515508, 1515509, 1515510, 1515511, 1515512, 1515513, 1515514, 1515515, 1515516 via cif-deposit CGI script. |
1515507.cif |
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Users of the data should acknowledge the original authors of the
structural data.