Information card for entry 1556103

Structure parameters

• Formula: C68 H92 Se10
• Calculated formula: C68 H92 Se10
• SMILES: c1(cc(cc(c1/C1=C2/[Se]C(=C(c3c(cc(cc3C(C)C)C(C)C)C(C)C)[Se][Se]2)[Se][Se]/C(=C2\[Se]C(=C(c3c(cc(cc3C(C)C)C(C)C)C(C)C)[Se][Se]2)[Se][Se]1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
• Title of publication: Self-addition of a sterically hindered alkynylselenolate.
• Authors of publication: Pietschnig, Rudolf; Schäfer, Sven; Merz, Klaus
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 1867 - 1869
• a: 10.459 ± 0.003 Å
• b: 12.983 ± 0.003 Å
• c: 13.711 ± 0.004 Å
• α: 101.621 ± 0.005°
• β: 96.648 ± 0.005°
• γ: 94.94 ± 0.005°
• Cell volume: 1799.9 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No