Information card for entry 4506996

Structure parameters

• Formula: C43 H26 S2
• Calculated formula: C42 H26 S2
• Title of publication: Host‒Guest Complexes of Pentiptycene Receptors Display Edge-to-Face Interaction
• Authors of publication: Mosca, Lorenzo; Koutník, Petr; Lynch, Vincent M.; Zyryanov, Grigory V.; Esipenko, Nina A.; Anzenbacher, Pavel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 6104
• a: 25.183 ± 0.001 Å
• b: 25.183 ± 0.001 Å
• c: 13.23 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7266.2 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No