Information card for entry 4134301

Structure parameters

• Formula: C42 H50 Cl4 Cu2 N8
• Calculated formula: C42 H50 Cl4 Cu2 N8
• Title of publication: Record-setting selectivity for p-xylene by an intrinsically porous 0D metallocycle.
• Authors of publication: du Plessis, Marike; Nikolayenko, Varvara I.; Barbour, Leonard J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.4436 ± 0.0016 Å
• b: 11.21 ± 0.002 Å
• c: 22.265 ± 0.004 Å
• α: 90°
• β: 99.687 ± 0.003°
• γ: 90°
• Cell volume: 2077.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No