Information card for entry 4081026

Structure parameters

• Formula: C95 H122 N10 Zn2
• Calculated formula: C95 H122 N10 Zn2
• SMILES: c1(ccccc1)CN(C1=[N]([Zn]2(N1C1CCCCC1)[N](=C(N([Zn]1([N](=C(N1C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1)[N]2(Cc1ccccc1)Cc1ccccc1)C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1)C1CCCCC1)Cc1ccccc1
• Title of publication: Synthesis, Structures, and Reactivities of Guanidinatozinc Complexes and Their Catalytic Behavior in the Tishchenko Reaction
• Authors of publication: Li, Jie; Shi, Jingchao; Han, Hongfei; Guo, Zhiqiang; Tong, Hongbo; Wei, Xuehong; Liu, Diansheng; Lappert, Michael F.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 13
• Pages of publication: 3721
• a: 14.512 ± 0.004 Å
• b: 15.413 ± 0.005 Å
• c: 23.343 ± 0.007 Å
• α: 100.411 ± 0.005°
• β: 93.212 ± 0.005°
• γ: 115.763 ± 0.004°
• Cell volume: 4571 ± 2 ų
• Cell temperature: 241 ± 2 K
• Ambient diffraction temperature: 241 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No