Information card for entry 4343617

Structure parameters

• Common name: 3dot2CH3CN
• Formula: C50 H50 Au Cu2 F18 N14 P3
• Calculated formula: C50 H50 Au Cu2 F18 N14 P3
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n]12ccccc2CN2C3=[Au]=C4N(c5ccccc5N4Cc4[n](cccc4)[Cu]([n]4c(CN3c3ccccc23)cccc4)([N]#CC)[N]#CC)Cc2[n]([Cu]1([N]#CC)[N]#CC)cccc2.C(#N)C.[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Luminescent Mechanochromism in a Gold(I)-Copper(I) N-Heterocyclic Carbene Complex.
• Authors of publication: Chen, Kelly; Nenzel, Michelle M.; Brown, Thomas M.; Catalano, Vincent J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 6900 - 6909
• a: 9.237 ± 0.0008 Å
• b: 25.546 ± 0.002 Å
• c: 12.8114 ± 0.0011 Å
• α: 90°
• β: 96.4654 ± 0.0015°
• γ: 90°
• Cell volume: 3003.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No