Information card for entry 4001010

Structure parameters

• Formula: C54 H42 B2 O8
• Calculated formula: C54 H42 B2 O8
• SMILES: [B]12(Oc3cc(OC)c4cccc5C(OC)=CC(c3c45)=[O]1)Oc1cc(OC)c3cccc4C(OC)=CC(c1c34)=[O]2.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Methoxy-Substituted Phenalenyl-Based Neutral Radical Molecular Conductor
• Authors of publication: Sarkar, Arindam; Pal, Sushanta K.; Itkis, Mikhail E.; Liao, Puhong; Tham, Fook S.; Donnadieu, Bruno; Haddon, Robert C.
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 2226
• a: 14.9941 ± 0.0004 Å
• b: 9.1881 ± 0.0003 Å
• c: 15.3393 ± 0.0004 Å
• α: 90°
• β: 100.575 ± 0.0004°
• γ: 90°
• Cell volume: 2077.36 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No