Information card for entry 4103613

Structure parameters

• Formula: C34 H32 B N2 O2
• Calculated formula: C34 H32 B N2 O2
• SMILES: [B]12(Oc3ccc4cccc5ccc(c3c45)=[N]1CCCC)Oc1ccc3cccc4ccc(c1c34)=[N]2CCCC
• Title of publication: Hysteretic Spin and Charge Delocalization in a Phenalenyl-Based Molecular Conductor
• Authors of publication: Sushanta K. Pal; Pradip Bag; Arindam Sarkar; Xiaoliu Chi; Mikhail E. Itkis; Fook S. Tham; Bruno Donnadieu; Robert C. Haddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17258 - 17264
• a: 9.0665 ± 0.0005 Å
• b: 12.236 ± 0.0007 Å
• c: 23.9586 ± 0.0014 Å
• α: 90°
• β: 100.298 ± 0.0009°
• γ: 90°
• Cell volume: 2615.1 ± 0.3 ų
• Cell temperature: 330 ± 2 K
• Ambient diffraction temperature: 330 ± 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: 0.0821
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No