Information card for entry 7223873

Structure parameters

• Formula: C29 H20 N2 O
• Calculated formula: C29 H20 N2 O
• SMILES: C1(\C(c2c(C1=O)cccc2)=C(C#N)C#N)=C/C=C(c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Butadiene dyes based on 3-(dicyanomethylidene)indan-1-one and 1,3-bis(dicyanomethylidene)indane: Synthesis, characterization and solvatochromic behaviour
• Authors of publication: Francos, Javier; García-Garrido, Sergio E; Borge, Javier; Suárez, Francisco J; Cadierno, Victorio
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.0687 ± 0.0006 Å
• b: 10.7492 ± 0.0007 Å
• c: 12.4376 ± 0.0013 Å
• α: 114.884 ± 0.008°
• β: 102.785 ± 0.007°
• γ: 95.489 ± 0.005°
• Cell volume: 1047.9 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0635
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No