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Information card for entry 4113095
Preview
| Coordinates | 4113095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C113 H82 Cl2 N8 |
|---|---|
| Calculated formula | C113 H82 Cl2 N8 |
| SMILES | ClCCl.n1c2ccc1C(c1[nH]c(C(=c3nc(C(c4[nH]c(C=2c2ccccc2)cc4)(c2ccccc2)c2ccccc2)cc3)c2ccccc2)cc1)(c1ccccc1)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 | 12.442 ± 0.0001 Å |
| b | 19.8595 ± 0.0002 Å |
| c | 35.8872 ± 0.0004 Å |
| α | 90° |
| β | 97.661 ± 0.001° |
| γ | 90° |
| Cell volume | 8788.29 ± 0.15 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1619 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.1925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4113095.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4113095.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113095.cif |
| 65515 | 2012-09-05 | cif/ Adding structures of 4113095 via cif-deposit CGI script. |
4113095.cif |
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Users of the data should acknowledge the original authors of the
structural data.