Information card for entry 7028614

Structure parameters

• Formula: C22 H22 Br Cu N2 S2
• Calculated formula: C22 H22 Br Cu N2 S2
• SMILES: [Cu](Br)(=C1Sc2c(N1C/C=C/C)cccc2)=C1Sc2c(N1C/C=C/C)cccc2
• 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: 12.0408 ± 0.0019 Å
• b: 20.945 ± 0.003 Å
• c: 8.6404 ± 0.0014 Å
• α: 90°
• β: 99.034 ± 0.003°
• γ: 90°
• Cell volume: 2152 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No