Information card for entry 4079780

Structure parameters

• Formula: C68 H86 Na4 O7 P2
• Calculated formula: C68 H86 Na4 O7 P2
• SMILES: P12[c]34cccc[c]53[CH]36=[CH]7([c]89cccc[c]19[Na]1945678[O]4(CCCC4)[Na]45678([O]%101CCCC%10)([c]1%10cccc[c]41[CH]15=[CH]48[Na]1([c]1(ccccc1)P%10[c]16cccc[c]741)([O]1CCCC1)[O]1CCCC1)[O]19CCCC1)[Na]3([O]1CCCC1)([O]1CCCC1)[c]12ccccc1
• Title of publication: Dibenzo[b,f]phosphepines: Novel Phosphane‒Olefin Ligands for Transition Metals
• Authors of publication: Lyaskovskyy, Volodymyr; van Dijk-Moes, Relinde J. A.; Burck, Sebastian; Dzik, Wojciech I.; Lutz, Martin; Ehlers, Andreas W.; Slootweg, J. Chris; de Bruin, Bas; Lammertsma, Koop
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 363
• a: 30.616 ± 0.002 Å
• b: 10.2843 ± 0.0005 Å
• c: 21.7045 ± 0.0013 Å
• α: 90°
• β: 92.312 ± 0.004°
• γ: 90°
• Cell volume: 6828.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No