Information card for entry 7130149

Structure parameters

• Formula: C30.9 H22.8 Cl1.8 N3 O
• Calculated formula: C30.9 H22.8 Cl1.8 N3 O
• Title of publication: B,N-doped PAHs from Tridentate ‘Defects’ - a Bottom-up Convergent Approach for π-Extended Systems
• Authors of publication: Farinone, Marco; Kijewska, Monika; Cybińska, Joanna; Siczek, Milosz; Pawlicki, Miłosz
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.416 ± 0.006 Å
• b: 31.033 ± 0.009 Å
• c: 9.694 ± 0.006 Å
• α: 90°
• β: 98.93 ± 0.03°
• γ: 90°
• Cell volume: 2501 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1647
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No