Information card for entry 7126607

Structure parameters

• Formula: C66 H75 Cl4 Cu4 N12 O29.5 S2
• Calculated formula: C66 H75 Cl4 Cu4 N12 O29.5 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: 18.0508 ± 0.0007 Å
• b: 17.7526 ± 0.0007 Å
• c: 24.8923 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7976.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No