Information card for entry 4080629

Structure parameters

• Formula: C27.24 H24 F8.28 N6 O3.72 P0.76 S2.24
• Calculated formula: C27.239 H24 F8.283 N6 O3.717 P0.761 S2.239
• 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: 9.8719 ± 0.0012 Å
• b: 12.4986 ± 0.0014 Å
• c: 13.3487 ± 0.0017 Å
• α: 91.69 ± 0.005°
• β: 104.044 ± 0.005°
• γ: 101.925 ± 0.004°
• Cell volume: 1557.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No