Information card for entry 7235199

Structure parameters

• Formula: C60.5 H63 B2 Cl N6
• Calculated formula: C60.5 H63 B2 Cl N6
• Title of publication: Tuning of electronic properties via labile N->B-coordination in conjugated organoboranes
• Authors of publication: Sandra Schraff; Yu Sun; Frank Pammer
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 1730 - 1741
• a: 13.9954 ± 0.0007 Å
• b: 14.3264 ± 0.0006 Å
• c: 14.494 ± 0.0007 Å
• α: 69.831 ± 0.004°
• β: 78.92 ± 0.004°
• γ: 85.791 ± 0.004°
• Cell volume: 2677 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0837
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No