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Information card for entry 4331226
Preview
Coordinates | 4331226.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C122 H84.24 B2 F50 In N2 Na0.76 |
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Calculated formula | C122 H84.237 B2 F50 In N2 Na0.763 |
SMILES | [In][n]1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.[Na+].c1(F)ccccc1.C(c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F)C(F)(F)F)(F)(F)F.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F.n1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.Fc1ccccc1 |
Title of publication | Interaction of In(I) and Tl(I) Cations with 2,6-Diaryl Pyridine Ligands: Cation Encapsulation within a Very Weakly Interacting N/Arene Host Environment |
Authors of publication | Hassanatu B. Mansaray; Christina Y. Tang; Dragoslav Vidovic; Amber L. Thompson; Simon Aldridge |
Journal of publication | Inorganic Chemistry |
Year of publication | 2012 |
Journal volume | 51 |
Pages of publication | 13017 - 13022 |
a | 26.1194 ± 0.0002 Å |
b | 12.9528 ± 0.0001 Å |
c | 35.1578 ± 0.0003 Å |
α | 90° |
β | 96.8964 ± 0.0003° |
γ | 90° |
Cell volume | 11808.5 ± 0.16 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 7 |
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 | 0.1653 |
Residual factor for significantly intense reflections | 0.1224 |
Weighted residual factors for all reflections | 0.3591 |
Weighted residual factors for significantly intense reflections | 0.3095 |
Weighted residual factors for all reflections included in the refinement | 0.3591 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9729 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4331226.cif |
80690 | 2013-04-08 | cif/ Adding structures of 4331226 via cif-deposit CGI script. |
4331226.cif |
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Users of the data should acknowledge the original authors of the
structural data.