Information card for entry 7116637

Structure parameters

• Formula: C46 H50 Cl6 Ir2 N4
• 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 ų
• 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