Information card for entry 1544198

Structure parameters

• Formula: C46 H42 N6 O2 Pd
• Calculated formula: C46 H42 N6 O2 Pd
• SMILES: [Pd]12([n]3cccc(C)c3N([N]1=C(c1ccccc1)c1ccccc1)C(=O)/C=C/C)[n]1cccc(C)c1N([N]2=C(c1ccccc1)c1ccccc1)C(=O)/C=C/C
• 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: 8.88787 ± 0.00016 Å
• b: 10.65997 ± 0.00019 Å
• c: 12.1038 ± 0.0002 Å
• α: 101.284 ± 0.007°
• β: 100.453 ± 0.007°
• γ: 102.182 ± 0.007°
• Cell volume: 1069.19 ± 0.07 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No