Information card for entry 7127658

Structure parameters

• Formula: C60.5 H42 B2 N2 O4
• Calculated formula: C60.5 H42 B2 N2 O4
• Title of publication: Complexation of 2,7-diazapyrene with boron for structural and electronic tuning.
• Authors of publication: Nakazato, Takumi; Shinokubo, Hiroshi; Miyake, Yoshihiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 327 - 330
• a: 17.3635 ± 0.0005 Å
• b: 15.4653 ± 0.0005 Å
• c: 16.2291 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4358 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No