Information card for entry 7116696

Structure parameters

• Formula: C120 H164 N4 Sm2
• Calculated formula: C92 H132 N4 Sm2
• SMILES: C(C)(C)([c]12[Sm]3456789%10([c]%11([cH]3[c]4([c]6([cH]5%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]1[c]8([c]9([cH]2%10)C(C)(C)C)C(C)(C)C)C)N1C=C[C@@H](c2ccc3ccc[n]7c3c12)[C@H]1c2ccc3ccc[n]4c3c2N(C=C1)[Sm]123567894([c]4([cH]1[c]2([c]3([cH]54)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]6[c]7([c]8([cH]91)C(C)(C)C)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: 10.225 ± 0.001 Å
• b: 12.304 ± 0.001 Å
• c: 20.627 ± 0.001 Å
• α: 87.677 ± 0.001°
• β: 87.886 ± 0.001°
• γ: 83.688 ± 0.001°
• Cell volume: 2575.8 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.066
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7116567
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No