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Information card for entry 4028534
Preview
| Coordinates | 4028534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90.5 H56.5 Cl3.5 F10 N4 O9.5 S2 |
|---|---|
| Calculated formula | C90.5 H56.5 Cl3.5 F10 N4 O9.5 S2 |
| SMILES | Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].c1cccc(c1)C1(c2ccccc2)c2ccc(C(c3ccccc3)(c3ccc([nH]3)C(=c3ccc(C(c4ccc(C(c5ccc(C(c6c(c(c(c(c6F)F)F)F)F)=c6ccc1[nH+]6)[nH]5)(c1ccccc1)c1ccccc1)s4)(c1ccccc1)c1ccccc1)[nH+]3)c1c(F)c(c(c(c1F)F)F)F)c1ccccc1)s2.ClC(Cl)Cl.O.O |
| Title of publication | Calix[2]thia[4]phyrin: An Expanded Calixphyrin with Aggregation-Induced Enhanced Emission and Anion Receptor Properties |
| Authors of publication | Ganesan Karthik; Pallavee Vitti Krushna; A. Srinivasan; Tavarekere K. Chandrashekar |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 8496 - 8501 |
| a | 17.6848 ± 0.0016 Å |
| b | 21.47 ± 0.002 Å |
| c | 20.6857 ± 0.0018 Å |
| α | 90° |
| β | 99.421 ± 0.005° |
| γ | 90° |
| Cell volume | 7748.3 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.1112 |
| Residual factor for significantly intense reflections | 0.0814 |
| Weighted residual factors for significantly intense reflections | 0.2186 |
| Weighted residual factors for all reflections included in the refinement | 0.2455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178464 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/85. |
4028534.cif |
| 152088 | 2015-07-15 | cif/4 Fixing some Z values and formulae |
4028534.cif |
| 94732 | 2014-01-27 | cif/ Adding structures of 4028534 via cif-deposit CGI script. |
4028534.cif |
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Users of the data should acknowledge the original authors of the
structural data.