Information card for entry 4030010

Structure parameters

• Formula: C46 H52 N6
• Calculated formula: C46 H52 N6
• SMILES: N1(c2c(cccc2)C(c2cc3N(c4c(C(c3cc12)=C(C#N)C#N)cccc4)CCCCCCCCCC)=C(C#N)C#N)CCCCCCCCCC
• Title of publication: Dynamic behavior, electrochromism, and two-photon absorption of dicyanomethylenated quinacridone.
• Authors of publication: Takeda, Takashi; Sugihara, Hiroyuki; Suzuki, Yasutaka; Kawamata, Jun; Akutagawa, Tomoyuki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9669 - 9677
• a: 8.90134 ± 0.00016 Å
• b: 13.2462 ± 0.0003 Å
• c: 17.7316 ± 0.0004 Å
• α: 84.1372 ± 0.0007°
• β: 81.9146 ± 0.0007°
• γ: 68.2867 ± 0.0007°
• Cell volume: 1920.21 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.2827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No