Information card for entry 4123678

Structure parameters

• Formula: C13 H13 P Se2
• Calculated formula: C13 H13 P Se2
• SMILES: [Se]1P([Se]c2cccc3cccc1c23)C(C)C
• Title of publication: Unusual intermolecular "through-space" j couplings in p-se heterocycles.
• Authors of publication: Sanz Camacho, Paula; Athukorala Arachchige, Kasun S.; Slawin, Alexandra M. Z.; Green, Timothy F. G.; Yates, Jonathan R.; Dawson, Daniel M.; Woollins, J. Derek; Ashbrook, Sharon E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 6172 - 6175
• a: 7.6709 ± 0.0017 Å
• b: 9.404 ± 0.002 Å
• c: 10.484 ± 0.002 Å
• α: 106.421 ± 0.008°
• β: 104.69 ± 0.007°
• γ: 106.308 ± 0.008°
• Cell volume: 649.1 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.043
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No