Information card for entry 7248129

Structure parameters

• Formula: C13 H11 N2 O0.5
• Calculated formula: C13 H11 N2 O0.5
• Title of publication: Influence of N-protonation on electronic properties of acridine derivatives by quantum crystallography
• Authors of publication: Pawlędzio, Sylwia; Ziemniak, Marcin; Trzybiński, Damian; Arhangelskis, Mihails; Makal, Anna; Woźniak, Krzysztof
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 5340 - 5350
• a: 24.31 ± 0.003 Å
• b: 24.31 ± 0.003 Å
• c: 14.016 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8283.1 ± 1.9 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No