Information card for entry 4119812

Structure parameters

• Common name: 12b
• Formula: C102 H93 F18 N3 O6
• Calculated formula: C102 H93 F18 N3 O6
• SMILES: n1(c2c(c(n3cc(c(c3)c3ccc(cc3)C(F)(F)F)c3ccc(cc3)C(F)(F)F)c(c(n3cc(c(c3)c3ccc(cc3)C(F)(F)F)c3ccc(cc3)C(F)(F)F)c2c2cc(OCCCC)cc(OCCCC)c2)c2cc(OCCCC)cc(OCCCC)c2)c2cc(OCCCC)cc(OCCCC)c2)cc(c(c1)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• Title of publication: Pyrrole-Fused Azacoronene Family: The Influence of Replacement with Dialkoxybenzenes on the Optical and Electronic Properties in Neutral and Oxidized States
• Authors of publication: Masayoshi Takase; Tomoyuki Narita; Wataru Fujita; Motoko S. Asano; Tohru Nishinaga; Hiroaki Benten; Kenji Yoza; Klaus Müllen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8031 - 8040
• a: 16.88 ± 0.003 Å
• b: 16.898 ± 0.003 Å
• c: 20.94 ± 0.004 Å
• α: 99.12 ± 0.03°
• β: 104.64 ± 0.03°
• γ: 118.83 ± 0.03°
• Cell volume: 4778 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1333
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.2708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No