Information card for entry 7021196

Structure parameters

• Formula: C36 H46 Ag4 Br4 N12
• Calculated formula: C36 H46 Ag4 Br4 N12
• SMILES: C(/C=C/C)N1C=NN2C1=[Ag]13[Br]4[Ag]5([Br]1[Ag]16[Br]5[Ag]4([Br]31)=C1N(c3cc(N4N=CN(CCCC)C=64)ccc3)N=CN1CCCC)=C1N(c3cc2ccc3)N=CN1CCCC
• 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: 16.158 ± 0.0004 Å
• b: 16.9023 ± 0.0004 Å
• c: 17.5083 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4781.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No