Information card for entry 7115729

Structure parameters

• Formula: C88 H79 N3 S3 Se2
• Calculated formula: C88 H79 N3 S3 Se2
• Title of publication: Fused core-modified planar antiaromatic 32pi heptaphyrins: unusual synthesis and structural diversity
• Authors of publication: Ganesan Karthik; A. Srinivasan; C. H. Suresh; Tavarekere K. Chandrashekar
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12127
• a: 8.933 ± 0.0002 Å
• b: 14.5081 ± 0.0004 Å
• c: 40.1827 ± 0.0009 Å
• α: 90.036 ± 0.001°
• β: 89.997 ± 0.001°
• γ: 107.971 ± 0.001°
• Cell volume: 4953.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.156
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2686
• Weighted residual factors for all reflections included in the refinement: 0.3167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No