Information card for entry 1558324

Structure parameters

• Common name: sql-3-Co-NCS
• Formula: C26 H16 Co N14 S2
• Calculated formula: C26 H16 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: 20.881 ± 0.0011 Å
• b: 14.7201 ± 0.0009 Å
• c: 8.7578 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2691.9 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300.13 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No