Information card for entry 4001014

Structure parameters

• Formula: C62 H34 B2 F24 O8
• Calculated formula: C62 H34 B2 F24.009 O8
• SMILES: [B]12([O]=C3C=C(OC)c4c(ccc5ccc(c3c45)O1)OC)[O]=C1C=C(c3c(ccc4ccc(c1c34)O2)OC)OC.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• 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: 12.655 ± 0.002 Å
• b: 13.72 ± 0.003 Å
• c: 18.273 ± 0.003 Å
• α: 73.905 ± 0.004°
• β: 89.524 ± 0.005°
• γ: 80.516 ± 0.005°
• Cell volume: 3004.3 ± 1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No