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Information card for entry 4511925
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| Coordinates | 4511925.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | RsC3, bpy, ethanol |
|---|---|
| Chemical name | C-propylresorcinol[4]arene, 4,4'-bipyridine, ethanol |
| Formula | C116 H117.7 N6 O19 |
| Calculated formula | C116 H116.2 N6 O19 |
| Title of publication | Engineering Void Space Enclosed within Resorcin[4]arene-Based Supramolecular Frameworks |
| Authors of publication | Patil, Rahul S.; Mossine, Andrew V.; Kumari, Harshita; Barnes, Charles L.; Atwood, Jerry L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 5212 |
| a | 13.9236 ± 0.0011 Å |
| b | 16.3535 ± 0.0013 Å |
| c | 23.4788 ± 0.0019 Å |
| α | 94.21 ± 0.001° |
| β | 102.18 ± 0.001° |
| γ | 95.903 ± 0.001° |
| Cell volume | 5173.1 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.098 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4511925.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4511925.cif |
| 124637 | 2014-10-06 | cif/ Updating files of 4511919, 4511920, 4511921, 4511922, 4511923, 4511924, 4511925, 4511926, 4511927, 4511928, 4511929 Original log message: Adding full bibliography for 4511919--4511929.cif. |
4511925.cif |
| 123213 | 2014-09-07 | cif/ Adding structures of 4511919, 4511920, 4511921, 4511922, 4511923, 4511924, 4511925, 4511926, 4511927, 4511928, 4511929 via cif-deposit CGI script. |
4511925.cif |
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