Information card for entry 4506998

Structure parameters

• Formula: C62 H40 N2 O4 S2
• Calculated formula: C62 H40 N2 O4 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: 11.9483 ± 0.0003 Å
• b: 13.1865 ± 0.0003 Å
• c: 17.0077 ± 0.0004 Å
• α: 110.779 ± 0.001°
• β: 101.548 ± 0.001°
• γ: 102.815 ± 0.002°
• Cell volume: 2325.86 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1376
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No