Information card for entry 4313991

Structure parameters

• Chemical name: 2,9-Bis-(2-pyrazol-1-ylmethyl-phenyl)-1,10-phenanthroline- copper(I) hexafluorophosphate
• Formula: C33.5 H27 Cl3 Cu F6 N6 P
• Calculated formula: C33.5 H26 Cl3 Cu F6 N6 P
• 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: 10.6375 ± 0.0013 Å
• b: 12.7868 ± 0.0016 Å
• c: 14.6402 ± 0.0018 Å
• α: 109.599 ± 0.002°
• β: 111.207 ± 0.002°
• γ: 93.59 ± 0.002°
• Cell volume: 1710.1 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No