Information card for entry 4131096

Structure parameters

• Formula: C24 H36 N2
• Calculated formula: C24 H36 N2
• Title of publication: Energy Gap between the Poly-p-phenylene Bridge and Donor Groups Controls the Hole Delocalization in Donor-Bridge-Donor Wires.
• Authors of publication: Wang, Denan; Talipov, Marat R.; Ivanov, Maxim V.; Rathore, Rajendra
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 50
• Pages of publication: 16337 - 16344
• a: 17.7621 ± 0.0003 Å
• b: 22.2461 ± 0.0004 Å
• c: 27.0076 ± 0.0004 Å
• α: 66.1403 ± 0.0016°
• β: 79.782 ± 0.0013°
• γ: 83.1039 ± 0.0013°
• Cell volume: 9591.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.3071
• Weighted residual factors for all reflections included in the refinement: 0.3323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.472
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No