Information card for entry 4066689

Structure parameters

• Formula: C29 H38 Br Cl2 F3 N2 O3 S
• Calculated formula: C29 H38 Br Cl2 F3 N2 O3 S
• SMILES: Brc1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: Unexpected C(carbene)-X (X: I, Br, Cl) Reductive Elimination From N-Heterocyclic Carbene Copper Halide Complexes Under Oxidative Conditions.
• Authors of publication: Lin, Bo-Lin; Kang, Peng; Stack, T Daniel P
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3683 - 3685
• a: 10.3704 ± 0.0003 Å
• b: 11.644 ± 0.0003 Å
• c: 16.0199 ± 0.0004 Å
• α: 89.195 ± 0.001°
• β: 75.283 ± 0.001°
• γ: 63.576 ± 0.001°
• Cell volume: 1664.53 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No