Information card for entry 7131884

Structure parameters

• Common name: CF3Tio
• Chemical name: N-(2,6-bis(3,5-bis(trifluoromethyl)phenyl)phenyl)-4,6-di-tert-butyl-2-imino-1,2-benzoquinone
• Formula: C36 H29 F12 N O
• Calculated formula: C36 H29 F12 N O
• Title of publication: Slip to π Ru: structural distortions due to metal-iminoxolene π bonding.
• Authors of publication: Ayson, Patricia Rose H.; Brown, Seth N.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 63
• Pages of publication: 9618 - 9621
• a: 20.2437 ± 0.0013 Å
• b: 9.7698 ± 0.0006 Å
• c: 33.781 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6681.1 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No