Information card for entry 7712863

Structure parameters

• Formula: C31 H42 Ca I N5
• Calculated formula: C31 H42 Ca I N5
• SMILES: I[Ca]123(N(c4c(C(C)C)cccc4C(C)C)C(=CC(=[N]1CC[N]3(C)C)C)C)[n]1c(c3[n]2cccc3)cccc1
• 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: 9.9398 ± 0.0003 Å
• b: 10.1072 ± 0.0004 Å
• c: 17.299 ± 0.0006 Å
• α: 89.334 ± 0.003°
• β: 74.032 ± 0.003°
• γ: 70.382 ± 0.003°
• Cell volume: 1567.6 ± 0.1 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No