Information card for entry 7118998

Structure parameters

• Formula: C29 H21 P Se
• Calculated formula: C29 H21 P Se
• SMILES: [C@@]12([C@H]3C=C(c4ccccc4)[P@@]2(c2c([C@@]13c1ccccc1)cccc2)=[Se])c1ccccc1.[C@]12([C@@H]3C=C(c4ccccc4)[P@]2(c2c([C@]13c1ccccc1)cccc2)=[Se])c1ccccc1
• Title of publication: Expanding the phosphorus-carbon analogy: formation of an unprecedented 5-phosphasemibullvalene derivative
• Authors of publication: Massimo Rigo; Manuela Weber; Christian Muller
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7090
• a: 9.4639 ± 0.0002 Å
• b: 10.1522 ± 0.0002 Å
• c: 14.1214 ± 0.0003 Å
• α: 77.6074 ± 0.0008°
• β: 86.1247 ± 0.0009°
• γ: 71.6074 ± 0.0007°
• Cell volume: 1257.47 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No