Information card for entry 1508174

Structure parameters

• Common name: 6MesDACCF3Styrene
• Formula: C33 H35 F3 N2 O2
• Calculated formula: C33 H35 F3 N2 O2
• SMILES: N1(C2(N(C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)C[C@H]2c1ccc(cc1)C(F)(F)F)c1c(cc(cc1C)C)C
• Title of publication: Diamidocarbenes as versatile and reversible [2 + 1] cycloaddition reagents.
• Authors of publication: Moerdyk, Jonathan P.; Bielawski, Christopher W.
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 275 - 280
• a: 7.995 ± 0.005 Å
• b: 12.695 ± 0.005 Å
• c: 14.1 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.65 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1390.7 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No