Information card for entry 1555210

Structure parameters

• Formula: C42 H34 N4 S3
• Calculated formula: C42 H34 N4 S3
• SMILES: s1c(=c2sc(=c3sc(cc3)=C(c3c(cc(cc3C)C)C)c3[nH]c(C#N)cc3)cc2)ccc1=C(c1c(cc(cc1C)C)C)c1[nH]c(cc1)C#N
• Title of publication: Core-modified 48π and 42π decaphyrins: syntheses, properties and structures
• Authors of publication: Ghosh, Arindam; Dash, Syamasrit; Srinivasan, A.; Suresh, C. H.; Peruncheralathan, S.; Chandrashekar, Tavarekere K.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3746
• a: 8.69725 ± 0.00017 Å
• b: 10.9283 ± 0.0002 Å
• c: 20.5323 ± 0.0005 Å
• α: 84.0758 ± 0.0017°
• β: 88.6243 ± 0.0018°
• γ: 67.6514 ± 0.0018°
• Cell volume: 1795.05 ± 0.07 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: 0.0852
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2323
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No