Information card for entry 4080622

Structure parameters

• Formula: C25 H30 Cl3 F3 N4 O3 S
• Calculated formula: C25 H30 Cl3 F3 N4 O3 S
• SMILES: n1(C)c([n+](c2c1cccc2)C(C)C)C=C1N(C)c2ccccc2N1C(C)C.C(S(=O)(=O)[O-])(F)(F)F.C(Cl)(Cl)Cl
• 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: 9.1851 ± 0.0004 Å
• b: 17.8482 ± 0.0008 Å
• c: 17.816 ± 0.0006 Å
• α: 90°
• β: 101.599 ± 0.003°
• γ: 90°
• Cell volume: 2861.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No