Information card for entry 4033369

Structure parameters

• Formula: C68 H50 N2 S4
• Calculated formula: C68 H50 N2 S4
• SMILES: s1c2ccc1c1cccc(c3sc(cc3)[C@H](c3[nH]c(cc3)[C@H](c3ccc(cc3)C)c3sc(c4cc(c5sc6c(n7c(ccc7c6c6ccc(cc6)C)=C2c2ccc(cc2)C)c5)ccc4)cc3)c2ccc(cc2)C)c1.s1c2ccc1c1cccc(c3sc(cc3)[C@@H](c3[nH]c(cc3)[C@@H](c3ccc(cc3)C)c3sc(c4cc(c5sc6c(n7c(ccc7c6c6ccc(cc6)C)=C2c2ccc(cc2)C)c5)ccc4)cc3)c2ccc(cc2)C)c1
• Title of publication: Stable Core-Modified Doubly N-Fused Expanded Dibenziporphyrinoids.
• Authors of publication: Kumar, Sunit; Rajeswara Rao, Malakalapalli; Ravikanth, Mangalampalli
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1584 - 1590
• a: 11.9912 ± 0.0004 Å
• b: 15.1577 ± 0.0004 Å
• c: 18.4186 ± 0.0004 Å
• α: 85.439 ± 0.002°
• β: 72.928 ± 0.002°
• γ: 67.853 ± 0.003°
• Cell volume: 2962.28 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0925
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No