Information card for entry 4029500

Structure parameters

• Formula: C37 H44 N P
• Calculated formula: C37 H44 N P
• SMILES: P(/c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)=C(/c1ccccc1)C#CC#Cc1ccc(N(C)C)cc1
• Title of publication: C,C-Diacetylenic Phosphaalkenes as Heavy Diethynylethene Analogues
• Authors of publication: Öberg, Elisabet; Schäfer, Bernhard; Geng, Xue-Li; Pettersson, Jenny; Hu, Qi; Kritikos, Mikael; Rasmussen, Torben; Ott, Sascha
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 24
• Pages of publication: 9265 - 9273
• a: 16.681 ± 0.0016 Å
• b: 21.154 ± 0.003 Å
• c: 19.294 ± 0.002 Å
• α: 90°
• β: 96.439 ± 0.012°
• γ: 90°
• Cell volume: 6765.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2569
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No