Information card for entry 4108464

Structure parameters

• Formula: C30 H24 B N2 O2
• Calculated formula: C30 H24 B N2 O2
• SMILES: O1[B]2([N](=c3ccc4cccc5ccc1c3c45)CC)Oc1ccc3cccc4ccc(c1c34)=[N]2CC
• Title of publication: Localization of Spin and Charge in Phenalenyl-Based Neutral Radical Conductors
• Authors of publication: Robert C. Haddon; Arindam Sarkar; Sushanta K. Pal; Xiaoliu Chi; Mikhail E. Itkis; Fook S. Tham
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13683 - 13690
• a: 9.0218 ± 0.0003 Å
• b: 13.5771 ± 0.0004 Å
• c: 17.9099 ± 0.0006 Å
• α: 90°
• β: 90.7694 ± 0.0005°
• γ: 90°
• Cell volume: 2193.58 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No