Information card for entry 4082504

Structure parameters

• Formula: C12 H23 P Se
• Calculated formula: C12 H23 P Se
• SMILES: [Se]=P1(C2CCCC1CCC2)CCCC
• Title of publication: Unexpectedly High Barriers to M‒P Rotation in Tertiary Phobane Complexes: PhobPR Behavior That Is Commensurate withtBu2PR
• Authors of publication: Lister, Julia M.; Carreira, Monica; Haddow, Mairi F.; Hamilton, Alex; McMullin, Claire L.; Orpen, A. Guy; Pringle, Paul G.; Stennett, Tom E.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 702
• a: 7.0652 ± 0.001 Å
• b: 9.8344 ± 0.0014 Å
• c: 10.6283 ± 0.0016 Å
• α: 115.834 ± 0.006°
• β: 101.468 ± 0.005°
• γ: 92.32 ± 0.006°
• Cell volume: 644.6 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0161
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No