Information card for entry 7126608

Structure parameters

• Formula: C68 H80 Cl4 Cu4 N12 O30 S2
• Calculated formula: C68 H80 Cl4 Cu4 N12 O30 S2
• Title of publication: Modulation of hydrophilicity inside the cavity of molecular rectangles self-assembled under ambient conditions.
• Authors of publication: Khullar, Sadhika; Mandal, Sanjay K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 57
• Pages of publication: 7913 - 7916
• a: 15.352 ± 0.005 Å
• b: 15.546 ± 0.005 Å
• c: 19.838 ± 0.006 Å
• α: 73.309 ± 0.009°
• β: 78.299 ± 0.012°
• γ: 63.132 ± 0.009°
• Cell volume: 4031 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1965
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No