Information card for entry 7248127

Structure parameters

• Formula: C13 H13 Cl N2 O
• Calculated formula: C13 H13 Cl N2 O
• SMILES: [Cl-].O.[nH+]1c2c(c(N)c3ccccc13)cccc2
• 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: 7.788 ± 0.0005 Å
• b: 8.7699 ± 0.0005 Å
• c: 9.7291 ± 0.0006 Å
• α: 111.057 ± 0.002°
• β: 96.558 ± 0.002°
• γ: 104.436 ± 0.002°
• Cell volume: 585.08 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0186
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No