Information card for entry 7061077

Structure parameters

• Formula: C27 H16 N3 O
• Calculated formula: C27 H16 N3 O
• SMILES: O1c2c3N([N]C(=Nc3ccc2)c2ccccc2)c2cc(C#Cc3ccccc3)ccc12
• 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: 18.3724 ± 0.0007 Å
• b: 13.2094 ± 0.0005 Å
• c: 8.0305 ± 0.0003 Å
• α: 90°
• β: 97.937 ± 0.004°
• γ: 90°
• Cell volume: 1930.24 ± 0.13 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: 0.0973
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No