Information card for entry 4103014

Structure parameters

• Formula: C36 H25 N O4
• Calculated formula: C36 H25 N O4
• SMILES: N(c1ccc(OC)cc1)(c1ccc(C#Cc2c3C(=O)c4c(C(=O)c3ccc2)cccc4)cc1)c1ccc(OC)cc1
• Title of publication: Double Protonation of 1,5-Bis(triarylaminoethynyl)anthraquinone To Form a Paramagnetic Pentacyclic Dipyrylium Salt
• Authors of publication: Koya Prabhakara Rao; Tetsuro Kusamoto; Fumiyuki Toshimitsu; Kiyotaka Inayoshi; Shoko Kume; Ryota Sakamoto; Hiroshi Nishihara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12472 - 12479
• a: 9.752 ± 0.002 Å
• b: 11.925 ± 0.003 Å
• c: 12.577 ± 0.003 Å
• α: 102.896 ± 0.002°
• β: 107.463 ± 0.004°
• γ: 95.645 ± 0.002°
• Cell volume: 1338.3 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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 significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No