Information card for entry 4115677

Structure parameters

• Formula: C74 H66.5 Cl N4 S4
• Calculated formula: C74 H66.5 Cl N4 S4
• Title of publication: 34π Octaphyrin: First Structural Characterization of a Planar, Aromatic [1.0.1.0.1.0.1.0] Octaphyrin with Inverted Heterocyclic Rings
• Authors of publication: Venkataramanarao G. Anand; Simi K. Pushpan; Sundararaman Venkatraman; Abhishek Dey; Tavarekere K. Chandrashekar; Bhavani S. Joshi; Raja Roy; Weijie Teng; Karin Ruhlandt Senge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 8620 - 8621
• a: 15.3559 ± 0.0004 Å
• b: 21.8104 ± 0.0006 Å
• c: 23.3825 ± 0.0006 Å
• α: 100.034 ± 0.001°
• β: 100.712 ± 0.001°
• γ: 107.426 ± 0.001°
• Cell volume: 7117.4 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0924
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No