Information card for entry 1558323

Structure parameters

• Formula: C42 H36 Co N14 S2
• Calculated formula: C42 H36 Co N14 S2
• Title of publication: Crystal engineering of a rectangular sql coordination network to enable xylenes selectivity over ethylbenzene
• Authors of publication: Zaworotko, Michael; Kumar, Naveen; Chang, Ze; Yu, Mei-Hui; Kumar, Amrit; O’Nolan, Daniel; Bu, Xian-He; Patyk-Kaźmierczak, Ewa; Bezrukov, Andrey A.; Mukherjee, Soumya; Wang, Shi-Qiang
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 21.7573 ± 0.0004 Å
• b: 21.7573 ± 0.0004 Å
• c: 20.5483 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9727.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 91
• Hermann-Mauguin space group symbol: P 41 2 2
• Hall space group symbol: P 4w 2c
• Residual factor for all reflections: 0.1583
• Residual factor for significantly intense reflections: 0.1192
• Weighted residual factors for significantly intense reflections: 0.2673
• Weighted residual factors for all reflections included in the refinement: 0.2908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No