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Information card for entry 1502195
Preview
| Coordinates | 1502195.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H58 N2 O10 |
|---|---|
| Calculated formula | C54 H58 N2 O10 |
| Title of publication | The first [2]pseudorotaxane and the first pseudocryptand-type poly[2]pseudorotaxane based on bis(meta-phenylene)-32-crown-10 and paraquat derivatives. |
| Authors of publication | Niu, Zhenbin; Slebodnick, Carla; Bonrad, Klaus; Huang, Feihe; Gibson, Harry W. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 2872 - 2875 |
| a | 22.2786 ± 0.0013 Å |
| b | 13.2257 ± 0.0005 Å |
| c | 17.1649 ± 0.0011 Å |
| α | 90° |
| β | 118.54 ± 0.008° |
| γ | 90° |
| Cell volume | 4443.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502195.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. |
1502195.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502195.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502195.cif |
| 35504 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502195 via cif-deposit CGI script. |
1502195.cif |
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Users of the data should acknowledge the original authors of the
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