Information card for entry 4130500

Structure parameters

• Formula: C112 H180 K2 O20 P2
• Calculated formula: C112 H180 K2 O20 P2
• SMILES: C1(c2c(c3c1cc1c4ccccc4C(c1c3)=Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)cccc2)=Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.C1CCCO1
• Title of publication: Isolable Diphosphorus-Centered Radical Anion and Diradical Dianion.
• Authors of publication: Tan, Gengwen; Li, Shuyu; Chen, Sheng; Sui, Yunxia; Zhao, Yue; Wang, Xinping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 21
• Pages of publication: 6735 - 6738
• a: 13.4139 ± 0.0007 Å
• b: 13.5562 ± 0.0007 Å
• c: 17.2567 ± 0.0009 Å
• α: 102.92 ± 0.0015°
• β: 104.846 ± 0.0014°
• γ: 96.8203 ± 0.0014°
• Cell volume: 2904.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No