Information card for entry 7000488

Structure parameters

• Formula: C29 H39 Cu F6 N4 O P S
• Calculated formula: C29 H39 Cu F6 N4 O P S
• SMILES: [Cu]12([OH]C)(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.[P](F)(F)(F)(F)(F)[F-]
• 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: 12.8569 ± 0.001 Å
• b: 22.8389 ± 0.0017 Å
• c: 11.2204 ± 0.0009 Å
• α: 90°
• β: 94.209 ± 0.001°
• γ: 90°
• Cell volume: 3285.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0759
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No