Information card for entry 1544204

Structure parameters

• Formula: C57 H41.5 F8 N6.5 O8 S2 Zn
• Calculated formula: C57 H41.5 F8 N6.5 O8 S2 Zn
• SMILES: [Zn]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([N](N(c3[n]1cccc3)C(=O)/C=C/c1ccc(F)cc1)=C(c1ccccc1)c1ccccc1)[N](N(c1[n]2cccc1)C(=O)/C=C/c1ccc(F)cc1)=C(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.
• Authors of publication: Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 85 - 90
• a: 15.7265 ± 0.0003 Å
• b: 20.4033 ± 0.0004 Å
• c: 21.0479 ± 0.0003 Å
• α: 82.8458 ± 0.0015°
• β: 82.6021 ± 0.0016°
• γ: 69.0081 ± 0.0018°
• Cell volume: 6230.5 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No