Information card for entry 4077870

Structure parameters

• Formula: C104 H176 K2 N4 O18 Zn2
• Calculated formula: C104 H176 K2 N4 O18 Zn2
• SMILES: C1(=C(C)N([Zn](N1c1c(cccc1C(C)C)C(C)C)[Zn]1N(C(=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.O1CCCC1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Reactions of α-Diimine-Stabilized Zn‒Zn-Bonded Compounds with Phenylacetylene
• Authors of publication: Gao, Jing; Li, Shaoguang; Zhao, Yanxia; Wu, Biao; Yang, Xiao-Juan
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 2978
• a: 13.3647 ± 0.001 Å
• b: 29.53 ± 0.002 Å
• c: 13.8313 ± 0.001 Å
• α: 90°
• β: 92.371 ± 0.001°
• γ: 90°
• Cell volume: 5454 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0654
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No