Information card for entry 7221739

Structure parameters

• Formula: C42 H62 N6 O2
• Calculated formula: C42 H62 N6 O2
• SMILES: C(=C(C#N)\N=C\c1ccc(cc1OCCCCCCCCCC)N(C)C)(C#N)/N=C/c1ccc(cc1OCCCCCCCCCC)N(C)C
• Title of publication: The effect of terminal dimethyl and diethyl substituents on the J-aggregate-like molecular arrangement of bisazomethine dye molecules
• Authors of publication: Jindo, Takumi; Kim, Byung-Soon; Sasaki, Naho; Shinohara, Yohei; Son, Young-A; Kim, Sung-Hoon; Matsumoto, Shinya
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 37
• Pages of publication: 7213
• a: 8.6252 ± 0.0003 Å
• b: 10.9509 ± 0.0005 Å
• c: 11.562 ± 0.0007 Å
• α: 94.067 ± 0.004°
• β: 93.088 ± 0.004°
• γ: 112.605 ± 0.004°
• Cell volume: 1001.73 ± 0.09 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0652
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No