Information card for entry 4084418

Structure parameters

• Formula: C25 H36 B F3 N9 O5 P S W
• Calculated formula: C25 H36 B F3 N9 O5 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=[NH+]CC([CH]3=1)c1oc(cc1)C)N(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Double Protonation of Amino-Substituted Pyridine and Pyrimidine Tungsten Complexes: Friedel‒Crafts-like Coupling to Aromatic Heterocycles
• Authors of publication: Pienkos, Jared A.; Knisely, Anne T.; MacLeod, Brianna L.; Myers, Jeffery T.; Shivokevich, Philip J.; Teran, Victor; Sabat, Michal; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5464
• a: 10.0494 ± 0.0004 Å
• b: 11.8081 ± 0.0004 Å
• c: 14.2552 ± 0.0005 Å
• α: 81.017 ± 0.001°
• β: 80.962 ± 0.001°
• γ: 81.883 ± 0.001°
• Cell volume: 1638.25 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0131
• Residual factor for significantly intense reflections: 0.0131
• Weighted residual factors for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No