Information card for entry 7021199

Structure parameters

• Formula: C42 H48 Ag4 Cl4 I4 N8
• Calculated formula: C42 H48 Ag4 Cl4 I4 N8
• SMILES: c12cc(N3C(N(C=C3)CCC=C)=[Ag]34[I]5[Ag]6(=C7N1C=CN7CCC=C)[I]3[Ag]13[I]6[Ag]5(=C5N(c6cccc(c6)N6C=3N(C=C6)CCC=C)C=CN5CCC=C)[I]41)ccc2.C(Cl)Cl.C(Cl)Cl
• Title of publication: Toward molecular rotors: tetra-N-heterocyclic carbene Ag(i)-halide cubane-type clusters.
• Authors of publication: Clark, Wesley D.; Tyson, Ginger E.; Hollis, T. Keith; Valle, Henry U.; Valente, Edward J.; Oliver, Allen G.; Dukes, Matthew P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7338 - 7344
• a: 20.6181 ± 0.0012 Å
• b: 12.8667 ± 0.0007 Å
• c: 19.8917 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5277 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No