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Information card for entry 7220279
Preview
| Coordinates | 7220279.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C-methyl tetramethoxy resorcinarene mono-crown-5 acetonitrilesolvate |
|---|---|
| Chemical name | C-methyl tetramethoxy resorcinarene mono-crown-5 acetonitrile solvate |
| Formula | C46 H57 N O11 |
| Calculated formula | C46 H57 N O11 |
| Title of publication | Influence of lower rim C-methyl group on crystal forms and metal complexation of resorcinarene bis-crown-5 |
| Authors of publication | Helttunen, Kaisa; Tero, Tiia-Riikka; Nissinen, Maija |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 3667 |
| a | 17.5554 ± 0.0003 Å |
| b | 13.43772 ± 0.00018 Å |
| c | 19.9408 ± 0.0004 Å |
| α | 90° |
| β | 114.831 ± 0.002° |
| γ | 90° |
| Cell volume | 4269.23 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220279.cif |
| 138556 | 2015-06-07 | cif/ Updating files of 7220270, 7220271, 7220272, 7220273, 7220274, 7220275, 7220276, 7220277, 7220278, 7220279 Original log message: Adding full bibliography for 7220270--7220279.cif. |
7220279.cif |
| 135815 | 2015-05-09 | cif/ Adding structures of 7220270, 7220271, 7220272, 7220273, 7220274, 7220275, 7220276, 7220277, 7220278, 7220279 via cif-deposit CGI script. |
7220279.cif |
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Users of the data should acknowledge the original authors of the
structural data.