Information card for entry 2213795

Structure parameters

• Chemical name: 5,11-Bis(4-tert-butyl-phenyl)-6,12-diphenylnaphthacene
• Formula: C50 H44
• Calculated formula: C50 H44
• SMILES: c1ccc2c(c1)c(c1c(c2c2ccc(cc2)C(C)(C)C)c(c2c(c1c1ccc(cc1)C(C)(C)C)cccc2)c1ccccc1)c1ccccc1
• Title of publication: 5,11-Bis(4-<i>tert</i>-butylphenyl)-6,12-diphenylnaphthacene (form A)
• Authors of publication: Schuck, Götz; Haas, Simon; Stassen, Arno F.; Berens, Ulrich; Batlogg, Bertram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2894 - o2894
• a: 23.527 ± 0.003 Å
• b: 9.0277 ± 0.001 Å
• c: 17.764 ± 0.002 Å
• α: 90°
• β: 95.928 ± 0.004°
• γ: 90°
• Cell volume: 3752.8 ± 0.8 ų
• Cell temperature: 292 ± 1 K
• Ambient diffraction temperature: 292 ± 1 K
• Number of distinct elements: 2
• 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: 0.1913
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes