Information card for entry 4507135

Structure parameters

• Formula: C39 H21 Ag3 F18 N6
• Calculated formula: C39 H21 Ag3 F18 N6
• SMILES: [Ag]1n2c(c(cc2C(F)(F)F)C(F)(F)F)c2[n](cccc2)[Ag][n]2ccccc2c2n(c(cc2C(F)(F)F)C(F)(F)F)[Ag][n]2ccccc2c2n1c(cc2C(F)(F)F)C(F)(F)F.c1ccccc1
• Title of publication: Silver(I)-Catalyzed Insertion of Carbene into Alkane C‒H Bonds and the Origin of the Special Challenge of Methane Activation Using DFT as a Mechanistic Probe
• Authors of publication: Flores, Jaime A.; Komine, Nobuyuki; Pal, Kuntal; Pinter, Balazs; Pink, Maren; Chen, Chun-Hsing; Caulton, Kenneth G.; Mindiola, Daniel J.
• Journal of publication: ACS Catalysis
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 2066
• a: 9.7393 ± 0.0004 Å
• b: 13.5428 ± 0.0006 Å
• c: 16.9533 ± 0.0007 Å
• α: 94.039 ± 0.001°
• β: 104.186 ± 0.001°
• γ: 109.322 ± 0.001°
• Cell volume: 2017.54 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No