Information card for entry 7115429

Structure parameters

• Formula: C76 H48 N2 S4
• Calculated formula: C76 H48 N2 S4
• SMILES: c12cc3c(cc(s3)C(c3ccc(cc3)C)=c3nc(C(=c4cc5c(cc(s5)=C(c5nc(=C1c1ccc(cc1)C)c1c6ccccc6c6ccccc6c51)c1ccc(cc1)C)s4)c1ccc(cc1)C)c1c4ccccc4c4ccccc4c31)s2
• Title of publication: Aromatic fused heterocyclic [22] macrocycles with NIR absorption
• Authors of publication: Harapriya Rath; Abhijit Mallick; Tubai Ghosh; Alok Kalita
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9094
• a: 8.23 ± 0.005 Å
• b: 14.22 ± 0.009 Å
• c: 14.339 ± 0.009 Å
• α: 78.34 ± 0.02°
• β: 76.48 ± 0.02°
• γ: 83.47 ± 0.03°
• Cell volume: 1594 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1083
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No