Information card for entry 7061078

Structure parameters

• Formula: C25 H16 N3 O
• Calculated formula: C25 H16 N3 O
• Title of publication: Substituent effects on the electronic structure of the flat Blatter radical: correlation analysis of experimental and computational data
• Authors of publication: Bartos, Paulina; Hande, Aniket A.; Pietrzak, Anna; Chrostowska, Anna; Kaszyński, Piotr
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 48
• Pages of publication: 22876 - 22887
• a: 21.5515 ± 0.0006 Å
• b: 5.0208 ± 0.0001 Å
• c: 18.0754 ± 0.0005 Å
• α: 90°
• β: 113.476 ± 0.003°
• γ: 90°
• Cell volume: 1793.97 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No