Information card for entry 7158661

Structure parameters

• Common name: 2-(4-(3,3-dicyano-1-(1H-indol-1-yl)allylidene)cyclohexa-2,5-dien-1-ylidene)malononitrile
• Chemical name: MJ 2-12-1
• Formula: C22 H11 N5
• Calculated formula: C22 H11 N5
• SMILES: N#CC(=CC(n1ccc2ccccc12)=C1C=CC(C=C1)=C(C#N)C#N)C#N
• Title of publication: Synthesis of orthogonal push-pull chromophores <i>via</i> click reaction of arylynamines.
• Authors of publication: Huang, Shuangping; Ma, Jing; Yi, Yikun; Li, Mingtao; Cai, Ping; Wu, Na
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 20
• Pages of publication: 4081 - 4085
• a: 16.161 ± 0.003 Å
• b: 11.81 ± 0.002 Å
• c: 18.957 ± 0.003 Å
• α: 90°
• β: 100.689 ± 0.003°
• γ: 90°
• Cell volume: 3555.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No