Information card for entry 4072020

Structure parameters

• Formula: C32 H30 N2
• Calculated formula: C32 H30 N2
• SMILES: N(CC1=CC(=C\CN(c2ccccc2)c2ccccc2)/CC1)(c1ccccc1)c1ccccc1
• Title of publication: Carbon−Carbon Bond Formation of α-Alkynylzirconacyclopentenes via Cyclization or a Cu/Pd-Mediated Cyclization/Cross-Coupling Sequence with Aryl Iodides
• Authors of publication: Chen, Jingjin; Li, Yuxue; Gao, Hongjun; Liu, Yuanhong
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5619
• a: 7.961 ± 0.002 Å
• b: 11.374 ± 0.003 Å
• c: 14.41 ± 0.003 Å
• α: 80.274 ± 0.005°
• β: 80.161 ± 0.005°
• γ: 78.185 ± 0.005°
• Cell volume: 1246.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No