Information card for entry 4313990

Structure parameters

• Chemical name: 2,9-Bis-(2-ethylsulfanylmethyl-phenyl)-1,10-phenanthroline- copper(I) hexafluorophosphate
• Formula: C30 H28 Cu F6 N2 P S2
• Calculated formula: C30 H28 Cu F6 N2 P S2
• SMILES: [Cu]123[S](Cc4c(c5ccc6ccc7ccc(c8ccccc8C[S]1CC)[n]3c7c6[n]25)cccc4)CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: X-ray Structures, Photophysical Characterization, and Computational Analysis of Geometrically Constrained Copper(I)-Phenanthroline Complexes
• Authors of publication: John Cody; Jeanette Dennisson; Joshua Gilmore; Donald G. VanDerveer; Maged M. Henary; Alan Gabrielli; C. David Sherrill; Yiyun Zhang; Chia-Pin Pan; Clemens Burda; Christoph J. Fahrni
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4918 - 4929
• a: 12.74 ± 0.002 Å
• b: 14.14 ± 0.002 Å
• c: 16.198 ± 0.003 Å
• α: 90°
• β: 95.061 ± 0.003°
• γ: 90°
• Cell volume: 2906.6 ± 0.8 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No