Information card for entry 7221734

Structure parameters

• Formula: C34 H30 N6 O2
• Calculated formula: C34 H30 N6 O2
• SMILES: C(=N\C(=C(C#N)\N=C\c1ccc(cc1Oc1ccccc1)N(C)C)C#N)/c1ccc(cc1Oc1ccccc1)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: 17.6278 ± 0.0007 Å
• b: 8.6461 ± 0.0004 Å
• c: 21.0723 ± 0.0008 Å
• α: 90°
• β: 105.829 ± 0.0019°
• γ: 90°
• Cell volume: 3089.9 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2845
• Residual factor for significantly intense reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No