Information card for entry 1512236

Structure parameters

• Formula: C18 H24 Pd
• Calculated formula: C18 H24 Pd
• SMILES: [Pd]1234(CC(C)(C)c5c1cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Pd(0)-Catalyzed Sequential C-N Bond Formation via Allylic and Aromatic C-H Amination of α-Methylstyrenes with Diaziridinone.
• Authors of publication: Ramirez, Thomas A.; Wang, Qian; Zhu, Yingguang; Zheng, Huaiji; Peng, Xingao; Cornwall, Richard G.; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4210 - 4213
• a: 10.2819 ± 0.0004 Å
• b: 14.7015 ± 0.0006 Å
• c: 19.599 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2962.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No