Information card for entry 7127141

Structure parameters

• Formula: C41 H31 I2 N6 O Sm
• Calculated formula: C41 H31 I2 N6 O Sm
• SMILES: [Sm]123(I)(I)(OC(c4[n]1c1c5[n]2cccc5ccc1cc4)(c1ccccc1)c1ccccc1)([n]1c2c4[n]3cccc4ccc2ccc1)[N]#CC.N#CC
• Title of publication: Atom economical coupling of benzophenone and N-heterocyclic aromatics with SmI₂.
• Authors of publication: Jaoul, Arnaud; Yang, Yan; Casaretto, Nicolas; Clavaguéra, Carine; Maron, Laurent; Nocton, Grégory
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 79
• Pages of publication: 11875 - 11878
• a: 11.4446 ± 0.0005 Å
• b: 11.9484 ± 0.0006 Å
• c: 14.6103 ± 0.0007 Å
• α: 78.322 ± 0.002°
• β: 81.909 ± 0.001°
• γ: 84.338 ± 0.001°
• Cell volume: 1931.97 ± 0.16 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No