Information card for entry 7712860

Structure parameters

• Formula: C38 H49 Ca N5 Se
• Calculated formula: C38 H49 Ca N5 Se
• SMILES: [Se]([Ca]123([N](=C(C=C(N1CC[N]3(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1c(c3[n]2cccc3)cccc1)Cc1ccccc1
• 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: 22.5884 ± 0.0003 Å
• b: 18.63906 ± 0.00018 Å
• c: 19.03955 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8016.16 ± 0.15 ų
• Cell temperature: 192 ± 3 K
• Ambient diffraction temperature: 192 ± 3 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No