Information card for entry 1544201

Structure parameters

• Formula: C27 H20 F N3 O
• Calculated formula: C27 H20 F N3 O
• SMILES: Fc1ccc(cc1)/C=C/C(=O)N(N=C(c1ccccc1)c1ccccc1)c1ncccc1
• 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: 12.2208 ± 0.0005 Å
• b: 12.9781 ± 0.0004 Å
• c: 15.6515 ± 0.0003 Å
• α: 90.05 ± 0.002°
• β: 96.32 ± 0.002°
• γ: 117.495 ± 0.003°
• Cell volume: 2184.84 ± 0.13 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: 0.0398
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No