Information card for entry 7221736

Structure parameters

• Formula: C28 H34 N6 O2
• Calculated formula: C28 H34 N6 O2
• SMILES: C(#N)C(=C(C#N)/N=C/c1ccc(cc1OCCC)N(C)C)\N=C\c1c(cc(cc1)N(C)C)OCCC
• 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: 8.7038 ± 0.0004 Å
• b: 9.2191 ± 0.0004 Å
• c: 10.0892 ± 0.0005 Å
• α: 110.554 ± 0.003°
• β: 110.343 ± 0.002°
• γ: 97.368 ± 0.003°
• Cell volume: 681.26 ± 0.06 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.3279
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.3459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No