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Information card for entry 7116637
Preview
Coordinates | 7116637.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H50 Cl6 Ir2 N4 |
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Calculated formula | C46 H50 Cl6 Ir2 N4 |
SMILES | c1ccc2=C(c3ccc(C4=c5ccc[n]5[Ir]5678(n9cccc49)([c]4([c]5([c]6([c]7([c]84C)C)C)C)C)Cl)cc3)c3cccn3[Ir]3456([n]12)([c]1(C)[c]5([c]4([c]3([c]61C)C)C)C)Cl.C(Cl)Cl.C(Cl)Cl |
Title of publication | Coordination-driven self-assembly of an iridium-cornered prismatic cage and encapsulation of three heteroguests in its large cavity |
Authors of publication | Nem Singh; Jae-Ho Jo; Young Ho Song; Hyunuk Kim; Dongwook Kim; Myoung Soo Lah; Ki-Whan Chi |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 4492 |
a | 7.991 ± 0.0016 Å |
b | 9.776 ± 0.002 Å |
c | 15.449 ± 0.003 Å |
α | 100.26 ± 0.03° |
β | 102.15 ± 0.03° |
γ | 103.55 ± 0.03° |
Cell volume | 1113.7 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0329 |
Residual factor for significantly intense reflections | 0.0317 |
Weighted residual factors for significantly intense reflections | 0.0875 |
Weighted residual factors for all reflections included in the refinement | 0.0933 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
Diffraction radiation wavelength | 0.7 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7116637.html
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Users of the data should acknowledge the original authors of the
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