Information card for entry 4087060

Structure parameters

• Formula: C31 H22 N2
• Calculated formula: C31 H22 N2
• SMILES: c12ccc(cc1c1c3c(n2)[C@@H]2c4cccc5c6c(ccc(c6)C)nc(c45)[C@H](c3ccc1)C2)C
• Title of publication: Synthesis of Chiral Cleft C,N-Palladium and Iridium Complexes from 2,3:6,7-Dibenzobicyclo[3.3.1]nona-2,6-diene-4,8-dione and Their Synthetic Applications
• Authors of publication: He, Congfa; Wang, Bin; Gao, Mingli; Gu, Zhenhua
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 9.665 ± 0.005 Å
• b: 9.665 ± 0.005 Å
• c: 23.059 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2154 ± 1.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No