Information card for entry 4105193

Structure parameters

• Formula: C70 H16 Cl12 F30 S6
• Calculated formula: C70.002 H16.002 Cl12 F30 S6
• Title of publication: Aromatic Expanded Isophlorins: Stable 30π Annulene Analogues with Diverse Structural Features
• Authors of publication: J. Sreedhar Reddy; Venkataramanarao G. Anand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15433 - 15439
• a: 9.4066 ± 0.001 Å
• b: 13.0693 ± 0.0014 Å
• c: 15.5194 ± 0.0017 Å
• α: 103.922 ± 0.002°
• β: 90.72 ± 0.002°
• γ: 96.358 ± 0.002°
• Cell volume: 1839 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No