Information card for entry 4072021

Structure parameters

• Formula: C30 H24
• Calculated formula: C30 H24
• SMILES: C1(=C(CC/C1=C(\c1ccccc1)c1ccccc1)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: 6.4454 ± 0.0014 Å
• b: 11.125 ± 0.003 Å
• c: 15.38 ± 0.003 Å
• α: 92.479 ± 0.004°
• β: 92.629 ± 0.004°
• γ: 95.834 ± 0.005°
• Cell volume: 1094.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No