Information card for entry 1568215

Structure parameters

• Formula: C78 H80 Cl2 N2 O
• Calculated formula: C78 H80 Cl2 N2 O
• Title of publication: Saddle-shaped aza-nanographene with multiple odd-membered rings
• Authors of publication: Krzeszewski, Maciej; Dobrzycki, Łukasz; Sobolewski, Andrzej L.; Cyrański, Michał K.; Gryko, Daniel T.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2353 - 2360
• a: 13.3693 ± 0.0008 Å
• b: 16.483 ± 0.001 Å
• c: 16.996 ± 0.0011 Å
• α: 98.522 ± 0.004°
• β: 110.283 ± 0.004°
• γ: 111.654 ± 0.004°
• Cell volume: 3097.1 ± 0.4 ų
• Cell temperature: 130 ± 0.5 K
• Ambient diffraction temperature: 130 ± 0.5 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: 0.0846
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No