Information card for entry 4001013

Structure parameters

• Formula: C30 H22 B O8
• Calculated formula: C30 H22 B O8
• SMILES: [B]12(Oc3cc(OC)c4cccc5C(OC)=CC(c3c45)=[O]1)[O]=C1C=C(c3cccc4c(cc(c1c34)O2)OC)OC
• 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: 17.324 ± 0.006 Å
• b: 10.56 ± 0.003 Å
• c: 13.652 ± 0.005 Å
• α: 90°
• β: 99.007 ± 0.007°
• γ: 90°
• Cell volume: 2466.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1417
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No