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Information card for entry 7116264
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| Coordinates | 7116264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | PgC3, bpa, Toluene, MeCN |
|---|---|
| Chemical name | c-pyrogallol[4]arene, 1,2-Bis(4-pyridyl)acetylene, Toluene, acetonitrile |
| Formula | C73 H75 N5 O12 |
| Calculated formula | C73 H75 N5 O12 |
| SMILES | c1c2c(c(c(c1C(c1cc(c(c(O)c1O)O)C(c1cc(c(O)c(O)c1O)C(c1cc(c(c(c1O)O)O)C2CCC)CCC)CCC)CCC)O)O)O.c1cc(ccn1)C#Cc1ccncc1.c1cc(ccn1)C#Cc1ccncc1.Cc1ccccc1.C(#N)C |
| Title of publication | Engineering supramolecular organic frameworks (SOFs) of C-alkylpyrogallol[4]arene with bipyridine-based spacers. |
| Authors of publication | Patil, Rahul S.; Kumari, Harshita; Barnes, Charles L.; Atwood, Jerry L. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 12 |
| Pages of publication | 2304 - 2307 |
| a | 23.451 ± 0.004 Å |
| b | 16.433 ± 0.003 Å |
| c | 16.899 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6512 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.1437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206958 (current) | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7116264.cif |
| 180276 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62. |
7116264.cif |
| 130913 | 2015-02-04 | cif/ Updating files of 7116263, 7116264, 7116265, 7116266 Original log message: Adding full bibliography for 7116263--7116266.cif. |
7116264.cif |
| 129363 | 2015-01-06 | cif/ Adding structures of 7116263, 7116264, 7116265, 7116266 via cif-deposit CGI script. |
7116264.cif |
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