Information card for entry 7021197

Structure parameters

• Formula: C36 H48 Ag4 I4 N12
• Calculated formula: C36 H48 Ag4 I4 N12
• SMILES: c12cc(ccc1)N1C(N(C=N1)CCCC)=[Ag]13[I]4[Ag]5(=C6N2N=CN6CCCC)[I]1[Ag]12=C6N(C=NN6c6cccc(c6)N6C(N(C=N6)CCCC)=[Ag]4([I]23)[I]15)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: 12.1183 ± 0.0002 Å
• b: 17.1196 ± 0.0003 Å
• c: 23.9166 ± 0.0004 Å
• α: 90°
• β: 102.431 ± 0.001°
• γ: 90°
• Cell volume: 4845.43 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No