Information card for entry 1544197

Structure parameters

• Formula: C34 H33 B2 F8 N5 O Pd
• Calculated formula: C34 H33 B2 F8 N5 O Pd
• SMILES: [Pd]1([n]2cccc(c2N([N]1=C(c1ccccc1)c1ccccc1)C(=O)/C=C/C)c1c(cccc1C)C)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 9.1646 ± 0.0003 Å
• b: 10.8129 ± 0.0004 Å
• c: 17.358 ± 0.0008 Å
• α: 86.495 ± 0.006°
• β: 85.651 ± 0.006°
• γ: 84.191 ± 0.006°
• Cell volume: 1703.87 ± 0.12 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: 0.1223
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2392
• Weighted residual factors for all reflections included in the refinement: 0.2774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No