Information card for entry 4074276

Structure parameters

• Formula: C29 H26 I N3
• Calculated formula: C29 H26 I N3
• SMILES: [I-].[n+]1(c(C2C(=C(C2=C)c2ncccc2)CN(c2ccccc2)c2ccccc2)cccc1)C
• Title of publication: Regio- and Stereoselective Coupling of Heteroaryl-Substituted Alkynes: New Insights into the Mechanism of Zirconium-Mediated Cyclodimerization of Alkynes and a Facile Route to 3-Methylenecyclobutenes
• Authors of publication: Song, Zhiquan; Li, Yuxue; Liu, Meina; Cong, Liqing; Liu, Yuanhong
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5035
• a: 11.6652 ± 0.0007 Å
• b: 14.2846 ± 0.0009 Å
• c: 30.317 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5051.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No