Information card for entry 7116566

Structure parameters

• Formula: C64 H76 N4 Sm2
• Calculated formula: C64 H76 N4 Sm2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Sm]167892345([n]2cccc3ccc4c(N1C=C[C@H]4[C@@H]1c4ccc5ccc[n]%10c5c4N(C=C1)[Sm]145%11%12%13%14%15%10([c]%10([c]1([c]4([c]5([c]%11%10C)C)C)C)C)[c]1([c]%15([c]%14([c]%13([c]%121C)C)C)C)C)c23)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C)C)C)C)C
• Title of publication: Reversible C‒C coupling in phenanthroline complexes of divalent samarium and thulium
• Authors of publication: Nocton, Grégory; Ricard, Louis
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 17
• Pages of publication: 3578 - 3581
• a: 16.6036 ± 0.0003 Å
• b: 17.8851 ± 0.0003 Å
• c: 18.2024 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5405.33 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No