Information card for entry 4080618

Structure parameters

• Formula: C31 H38 F6 N4 O6 S2
• Calculated formula: C31 H38 F6 N4 O6 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.n1(C2CCCCC2)c([n+](C)c2c1cccc2)Cc1n(C2CCCCC2)c2ccccc2[n+]1C
• Title of publication: Synthetic Modification of Acyclic Bent Allenes (Carbodicarbenes) and Further Studies on Their Structural Implications and Reactivities
• Authors of publication: Chen, Wen-Ching; Hsu, Yu-Chen; Lee, Ching-Yu; Yap, Glenn P. A.; Ong, Tiow-Gan
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 2435
• a: 13.8038 ± 0.0004 Å
• b: 14.4244 ± 0.0003 Å
• c: 17.3556 ± 0.0004 Å
• α: 77.532 ± 0.002°
• β: 87.258 ± 0.002°
• γ: 74.989 ± 0.002°
• Cell volume: 3258.94 ± 0.14 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No