Information card for entry 7061079

Structure parameters

• Formula: C19 H11 I N3 O
• Calculated formula: C19 H11 I N3 O
• SMILES: Ic1cc2c(Oc3c4N2[N]C(=Nc4ccc3)c2ccccc2)cc1
• 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: 28.8753 ± 0.0002 Å
• b: 13.0456 ± 0.0001 Å
• c: 8.0244 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3022.76 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No