Information card for entry 7021195

Structure parameters

• Formula: C40 H52 Ag4 I4 N8
• Calculated formula: C40 H52 Ag4 I4 N8
• SMILES: c1c2cccc1N1C(N(C=C1)CCCC)=[Ag]13[I]4[Ag]5(=C6N(C=CN26)CCCC)[I]1[Ag]12=C6N(C=CN6c6cc(ccc6)N6C(N(C=C6)CCCC)=[Ag]4([I]51)[I]32)CCCC
• 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: 14.4126 ± 0.0003 Å
• b: 19.1785 ± 0.0004 Å
• c: 17.1627 ± 0.0004 Å
• α: 90°
• β: 96.027 ± 0.002°
• γ: 90°
• Cell volume: 4717.75 ± 0.18 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No