Information card for entry 4130549

Structure parameters

• Formula: C54 H38
• Calculated formula: C54 H38
• SMILES: c12c3c4c5c6c1c(c1c6c6c7c(c8c9c6c5c(c9ccc8)c(c4ccc3)c3ccc(C(C)(C)C)cc3)cccc7c1c1ccc(C(C)(C)C)cc1)ccc2
• Title of publication: Fused Dibenzo[a,m]rubicene: A New Bowl-Shaped Subunit of C70 Containing Two Pentagons.
• Authors of publication: Liu, Junzhi; Osella, Silvio; Ma, Ji; Berger, Reinhard; Beljonne, David; Schollmeyer, Dieter; Feng, Xinliang; Müllen, Klaus
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8364 - 8367
• a: 21.7706 ± 0.0005 Å
• b: 10.2389 ± 0.0003 Å
• c: 17.6237 ± 0.0004 Å
• α: 90°
• β: 112.03 ± 0.002°
• γ: 90°
• Cell volume: 3641.62 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0795
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No