Information card for entry 7126609

Structure parameters

• Formula: C70 H86 Cl4 Cu4 N12 O31 S2
• Calculated formula: C70 H85 Cl4 Cu4 N12 O31 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: 20.1897 ± 0.0012 Å
• b: 13.6168 ± 0.0008 Å
• c: 16.2901 ± 0.001 Å
• α: 90°
• β: 108.38 ± 0.003°
• γ: 90°
• Cell volume: 4250 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No