Information card for entry 7712862

Structure parameters

• Formula: C60 H58 Br2 Ca2 N4 O4
• Calculated formula: C60 H58 Br2 Ca2 N4 O4
• Title of publication: A 2,2’-Bipyridyl Calcium Complex: Synthesis, Structure and Reactivity Studies
• Authors of publication: Wu, Lingfeng; Wang, Zhenghui; Liu, Yumiao; Chen, Liang; Ren, Wenshan
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.2707 ± 0.0002 Å
• b: 12.5295 ± 0.0002 Å
• c: 17.685 ± 0.0002 Å
• α: 90°
• β: 95.423 ± 0.001°
• γ: 90°
• Cell volume: 2706.82 ± 0.07 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No