Information card for entry 7252064

Structure parameters

• Formula: C87 H71 Cl9 N4 S2
• Calculated formula: C84 H68 N4 S2
• Title of publication: Synthesis and Structural Characterization of a Nonaromatic Dithia-di-2,6-naphthioctaphyrin(1.0.0.1.1.0.0.1)
• Authors of publication: Chen, Hao; Ding, Jiaxin; Tang, Yirong; Zhang, Zongqi
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2026
• a: 13.5455 ± 0.0005 Å
• b: 14.0485 ± 0.0005 Å
• c: 22.4224 ± 0.0008 Å
• α: 95.993 ± 0.002°
• β: 103.731 ± 0.002°
• γ: 94.466 ± 0.002°
• Cell volume: 4098.9 ± 0.3 ų
• Cell temperature: 215 K
• Ambient diffraction temperature: 215 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No