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Information card for entry 7219859
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| Coordinates | 7219859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Form Ip |
|---|---|
| Chemical name | p-iso-propylcalix[4]arene |
| Formula | C40 H48 O4 |
| Calculated formula | C40 H48 O4 |
| SMILES | Oc1c2cc(cc1Cc1cc(C(C)C)cc(Cc3cc(cc(c3O)Cc3c(O)c(cc(c3)C(C)C)C2)C(C)C)c1O)C(C)C |
| Title of publication | Concomitant polymorphs of p-iso-propylcalix[4]arene |
| Authors of publication | Smith, Vincent J.; Marais, Charl G.; Suwińska, Kinga; Lipkowski, Janusz; Szumna, Agnieszka; Esterhuysen, Catharine; Barbour, Leonard J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 28 |
| Pages of publication | 5129 |
| a | 9.4324 ± 0.0011 Å |
| b | 15.3488 ± 0.0018 Å |
| c | 23.578 ± 0.003 Å |
| α | 90° |
| β | 98.751 ± 0.002° |
| γ | 90° |
| Cell volume | 3373.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Ambient diffracton pressure | 101.3 kPa |
| Number of distinct elements | 3 |
| 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 | 0.1424 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1386 |
| Weighted residual factors for all reflections included in the refinement | 0.1775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7219859.cif |
| 180529 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/98. |
7219859.cif |
| 153125 | 2015-08-08 | cif/ Updating files of 7219857, 7219858, 7219859 Original log message: Adding full bibliography for 7219857--7219859.cif. |
7219859.cif |
| 133853 | 2015-03-12 | cif/ Adding structures of 7219857, 7219858, 7219859 via cif-deposit CGI script. |
7219859.cif |
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Users of the data should acknowledge the original authors of the
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