Information card for entry 7030555

Structure parameters

• Formula: C29 H35 Cu N5 S2
• Calculated formula: C29 H35 Cu N5 S2
• SMILES: [Cu]12([n]3ccc(cc3c3[n]1c(cc(c3)C(C)(C)C)c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C)(N=C=S)N=C=S
• 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: 9.1438 ± 0.0007 Å
• b: 23.6845 ± 0.0018 Å
• c: 13.3075 ± 0.001 Å
• α: 90°
• β: 95.894 ± 0.001°
• γ: 90°
• Cell volume: 2866.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7000489
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No