Information card for entry 1516690

Structure parameters

• Formula: C60 H52 N2 S4
• Calculated formula: C60 H52 N2 S4
• SMILES: C1(c2cc3c(c4c(cc(C(c5c(C)cc(C)cc5C)=c5ccc(C(c6c(C)cc(C)cc6C)=c6ccc(=C(c7ccc=1n7)c1c(C)cc(C)cc1C)s6)n5)s4)s3)s2)c1c(C)cc(C)cc1C
• Title of publication: meso-Aryl Core-Modified Fused Sapphyrins: Syntheses and Structural Diversity.
• Authors of publication: Karthik, Ganesan; Srinivasan, A.; Chandrashekar, Tavarekere K.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 3472 - 3475
• a: 12.86 ± 0.006 Å
• b: 26.508 ± 0.012 Å
• c: 15.338 ± 0.007 Å
• α: 90°
• β: 110.628 ± 0.003°
• γ: 90°
• Cell volume: 4893 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No