Information card for entry 4128592

Structure parameters

• Chemical name: 5,14-Bis(4-(tert-butyl)phenyl)dibenzo[a,m]rubicene-9,18-dicarbaldehyde
• Formula: C57 H44 Cl2 O2
• Calculated formula: C57 H44 Cl2 O2
• Title of publication: Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings.
• Authors of publication: Liu, Junzhi; Mishra, Shantanu; Pignedoli, Carlo A.; Passerone, Daniele; Urgel, José I; Fabrizio, Alberto; Lohr, Thorsten G.; Ma, Ji; Komber, Hartmut; Baumgarten, Martin; Corminboeuf, Clémence; Berger, Reinhard; Ruffieux, Pascal; Müllen, Klaus; Fasel, Roman; Feng, Xinliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 30
• Pages of publication: 12011 - 12020
• a: 11.17 ± 0.0007 Å
• b: 12.9671 ± 0.0009 Å
• c: 15.7532 ± 0.001 Å
• α: 95.063 ± 0.005°
• β: 97.091 ± 0.005°
• γ: 91.364 ± 0.005°
• Cell volume: 2254.1 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1232
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No