Information card for entry 4077873

Structure parameters

• Formula: C76 H108 K2 O21 Zn
• Calculated formula: C76 H108 K2 O21 Zn
• SMILES: [Zn](C#Cc1ccccc1)(C#Cc1ccccc1)(C#Cc1ccccc1)C#Cc1ccccc1.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1.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: 24.414 ± 0.007 Å
• b: 14.365 ± 0.004 Å
• c: 23.771 ± 0.011 Å
• α: 90°
• β: 114.537 ± 0.004°
• γ: 90°
• Cell volume: 7584 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No