Information card for entry 4313989

Structure parameters

• Chemical name: 2,9-Bis-[2-(3,5-dimethyl-pyrazol-1-ylmethyl)-phenyl]-1,10-phenanthroline- copper(I) hexafluorophosphate
• Formula: C36 H32 Cu F6 N6 P
• Calculated formula: C36 H32 Cu F6 N6 P
• SMILES: [Cu]123[n]4c(ccc5ccc6ccc([n]1c6c45)c1ccccc1Cn1[n]3c(cc1C)C)c1ccccc1Cn1[n]2c(cc1C)C.[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: 12.0457 ± 0.0018 Å
• b: 9.3115 ± 0.0014 Å
• c: 29.488 ± 0.005 Å
• α: 90°
• β: 91.961 ± 0.003°
• γ: 90°
• Cell volume: 3305.5 ± 0.9 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No