Information card for entry 4001011

Structure parameters

• Formula: C54 H42 B2 O8
• Calculated formula: C54 H42 B2 O8
• SMILES: [B]12([O]=C3c4c(cc(c5cccc(C(=C3)OC)c45)OC)O1)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: 15.0896 ± 0.0006 Å
• b: 9.2975 ± 0.0003 Å
• c: 15.4377 ± 0.0006 Å
• α: 90°
• β: 100.947 ± 0.0005°
• γ: 90°
• Cell volume: 2126.43 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No