Information card for entry 4030393

Structure parameters

• Chemical name: (1,2,3,4-tetrahydro-1,10-phenanthroline-2,4-diyl)bis(diphenylphosphine oxide)
• Formula: C36 H30 N2 O2 P2
• Calculated formula: C36 H30 N2 O2 P2
• SMILES: P(=O)([C@H]1Nc2c([C@H](P(=O)(c3ccccc3)c3ccccc3)C1)ccc1cccnc21)(c1ccccc1)c1ccccc1.P(=O)([C@@H]1Nc2c([C@@H](P(=O)(c3ccccc3)c3ccccc3)C1)ccc1cccnc21)(c1ccccc1)c1ccccc1
• Title of publication: Nickel-catalyzed one-pot tandem 1,4-1,2-addition of p(o)h compounds to 1,10-phenanthrolines.
• Authors of publication: Gao, Yuxing; Deng, Honggui; Zhang, Shanshan; Xue, Wanhua; Wu, Yile; Qiao, Hongwei; Xu, Pengxiang; Zhao, Yufen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 1192 - 1199
• a: 11.8271 ± 0.0004 Å
• b: 12.1644 ± 0.0004 Å
• c: 20.9525 ± 0.0006 Å
• α: 90°
• β: 92.288 ± 0.003°
• γ: 90°
• Cell volume: 3012.02 ± 0.17 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No