Information card for entry 4080630

Structure parameters

• Formula: C56 H52 Cu2 F12 N14 P2 Pd S2
• Calculated formula: C56 H52 Cu2 F12 N14 P2 Pd S2
• Title of publication: Stepwise Deprotonation of a Thiol-Functionalized Bis(1,2,4-triazolium) Salt as a Selective Route to Heterometallic NHC Complexes
• Authors of publication: Seitz, Stefanie C.; Rominger, Frank; Straub, Bernd F.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 2427
• a: 22.9642 ± 0.0017 Å
• b: 22.856 ± 0.0018 Å
• c: 23.8791 ± 0.0019 Å
• α: 90°
• β: 98.757 ± 0.002°
• γ: 90°
• Cell volume: 12387.3 ± 1.7 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No