Information card for entry 4023453

Structure parameters

• Formula: C55 H47 B F4 N2
• Calculated formula: C55 H47 B F4 N2
• SMILES: [B](F)(F)(F)[F-].N1(CC[N+](c2c3CCc4c(c5c6ccccc6ccc5)cc(CCc(cc3)c2)cc4)=C1)c1c2CCc3ccc(CCc(c1)cc2)cc3c1cccc2ccccc12
• Title of publication: Design and Synthesis of Planar Chiral Heterocyclic Carbene Precursors Derived from [2.2]Paracyclophane
• Authors of publication: Wenzeng Duan; Yudao Ma; Houqi Xia; Xueying Liu; Qingshuang Ma; Junshan Sun
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4330 - 4333
• a: 10.93 ± 0.002 Å
• b: 15.33 ± 0.003 Å
• c: 24.43 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4093.4 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No