Information card for entry 1559249

Structure parameters

• Formula: C32 H48 F6 N4 O6 S2
• Calculated formula: C32 H48 F6 N4 O6 S2
• SMILES: C(c1ccc(cc1)c1ccc(C(=[N+](C)C(C)C)N(C)C(C)C)cc1)(=[N+](C)C(C)C)N(C)C(C)C.FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Acyclic Diaminocarbene-Based Thiele, Chichibabin, and Müller Hydrocarbons
• Authors of publication: Maiti, Avijit; Chandra, Shubhadeep; Sarkar, Biprajit; Jana, Anukul
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 13.8834 ± 0.0007 Å
• b: 9.6798 ± 0.0005 Å
• c: 29.2643 ± 0.0014 Å
• α: 90°
• β: 100.514 ± 0.005°
• γ: 90°
• Cell volume: 3866.8 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No