Information card for entry 1506198

Structure parameters

• Formula: C60 H45 N
• Calculated formula: C60 H45 N
• SMILES: n1(c2cc3C(c4ccccc4c3cc2c2c3C(c4ccccc4c3ccc12)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1
• Title of publication: Syntheses and structures of novel heteroarene-fused coplanar pi-conjugated chromophores.
• Authors of publication: Wong, Ken-Tsung; Chao, Teng-Chih; Chi, Liang-Chen; Chu, Ying-Ying; Balaiah, Akula; Chiu, Shih-Feng; Liu, Yi-Hung; Wang, Yu
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 5033 - 5036
• a: 10.5328 ± 0.0001 Å
• b: 14.2613 ± 0.0002 Å
• c: 17.205 ± 0.0003 Å
• α: 67.351 ± 0.0007°
• β: 72.196 ± 0.0008°
• γ: 70.479 ± 0.0008°
• Cell volume: 2200.91 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No