Information card for entry 7028615

Structure parameters

• Formula: C46 H48 Cu2 I2 N4 O2 S4
• Calculated formula: C46 H48 Cu2 I2 N4 O2 S4
• SMILES: C1(N(c2c(cccc2)S1)CC=C)=[Cu]1([I][Cu](=C2N(c3ccccc3S2)CC=C)([I]1)=C1N(c2c(S1)cccc2)CC=C)=C1N(CC=C)c2c(S1)cccc2.O=C(C)C.C(=O)(C)C
• Title of publication: Stoichiometric sensitivity and structural diversity in click-active copper(I) N,S-heterocyclic carbene complexes.
• Authors of publication: Han, Xiaoyan; Weng, Zhiqiang; Young, David James; Jin, Guo-Xin; Hor, T. S. Andy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1305 - 1312
• a: 8.8912 ± 0.0008 Å
• b: 9.9787 ± 0.0009 Å
• c: 14.6609 ± 0.0013 Å
• α: 79.561 ± 0.002°
• β: 73.79 ± 0.002°
• γ: 75.256 ± 0.002°
• Cell volume: 1199.39 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No