Information card for entry 7030556

Structure parameters

• Formula: C31 H38 Cu N6 S2
• Calculated formula: C31 H38 Cu N6 S2
• SMILES: [Cu]12(N=C=S)(N=C=S)[n]3ccc(cc3c3[n]1c(cc(c3)C(C)(C)C)c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C.N#CC
• Title of publication: Tris(t-butyl)terpyridine-copper(II) complexes and ligand field effects
• Authors of publication: Allenbaugh, Rachel J.; Rheingold, Arnold L.; Doerrer, Linda H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 7
• Pages of publication: 1155 - 1163
• a: 11.538 ± 0.002 Å
• b: 13.386 ± 0.003 Å
• c: 13.587 ± 0.003 Å
• α: 97.266 ± 0.003°
• β: 114.477 ± 0.003°
• γ: 112.109 ± 0.002°
• Cell volume: 1667.3 ± 0.6 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7000490
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No