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Information card for entry 4113098
Preview
| Coordinates | 4113098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H26 F10 N4 |
|---|---|
| Calculated formula | C46 H26 F10 N4 |
| SMILES | c12C(c3ccc(C(=c4ccc(n4)C(c4ccc(c(=c(n2)cc1)c1c(F)c(c(c(F)c1F)F)F)[nH]4)(C)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F)[nH]3)(C)c1ccccc1 |
| Title of publication | Calix[4]phyrins. Effect of Peripheral Substituents on Conformational Mobility and Structure within a Series of Related Systems |
| Authors of publication | Bohumil Dolenský; Jiří Kroulík; Vladimír Král; Jonathan L. Sessler; Hana Dvořáková; Petr Bouř; Markéta Bernátková; Christophe Bucher; Vincent Lynch |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 13714 - 13722 |
| a | 14.2116 ± 0.0003 Å |
| b | 11.8259 ± 0.0003 Å |
| c | 11.5544 ± 0.0002 Å |
| α | 90° |
| β | 111.306 ± 0.001° |
| γ | 90° |
| Cell volume | 1809.17 ± 0.07 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 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 | 0.2066 |
| Residual factor for significantly intense reflections | 0.0751 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.1781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.255 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113098.cif |
| 178901 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30. |
4113098.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113098.cif |
| 65518 | 2012-09-05 | cif/ Adding structures of 4113098 via cif-deposit CGI script. |
4113098.cif |
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Users of the data should acknowledge the original authors of the
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