Information card for entry 4118840

Structure parameters

• Common name: k080409
• Formula: C42 H28 N2
• Calculated formula: C42 H28 N2
• SMILES: c1(c2ccc(cc2)n2c3ccccc3c3ccccc23)ccc(c2ccc(cc2)n2c3ccccc3c3ccccc23)cc1
• Title of publication: Carborane-Based Optoelectronically Active Organic Molecules: Wide Band Gap Host Materials for Blue Phosphorescence
• Authors of publication: Kyung-Ryang Wee; Yang-Jin Cho; Soyeong Jeong; Soonnam Kwon; Jong-Dae Lee; Il-Hwan Suh; Sang Ook Kang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17982 - 17990
• a: 5.4579 ± 0.0015 Å
• b: 12.568 ± 0.004 Å
• c: 21.459 ± 0.006 Å
• α: 90°
• β: 93.467 ± 0.006°
• γ: 90°
• Cell volume: 1469.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0971
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No