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Information card for entry 4102020
Preview
| Coordinates | 4102020.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 10,25-Diphenyl-5,15,20,30-tetramesityl-A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)bis(trifluoroacetic acid) salt, tetrakis(trifluoroacetic acid) solvate |
|---|---|
| Formula | C94 H78 F18 N4 O12 |
| Calculated formula | C94 H78 F18 N4 O12 |
| Title of publication | Three-Level Topology Switching in a Molecular Möbius Band |
| Authors of publication | Marcin Stępień; Bartosz Szyszko; Lechosław Latos-Grażyński |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 3140 - 3152 |
| a | 14.9937 ± 0.0004 Å |
| b | 8.5295 ± 0.0003 Å |
| c | 32.9024 ± 0.001 Å |
| α | 90° |
| β | 91.939 ± 0.003° |
| γ | 90° |
| Cell volume | 4205.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1311 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.1605 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.904 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178766 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/20. |
4102020.cif |
| 171658 | 2015-12-21 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with empty values from multiple entries in ranges 1, 4, 7. |
4102020.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4102020.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102020.cif |
| 24839 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4102020 via cif-deposit CGI script. |
4102020.cif |
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Users of the data should acknowledge the original authors of the
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