Information card for entry 2243821

Structure parameters

• Chemical name: ((<i>S</i>,<i>S</i>)-2,2'-{(1,2-diphenylethane-1,2-diyl)bis[(azaniumylylidene)methanylylidene]}bis(6-methoxyphenolato))trinitratosamarium(III)
• Formula: C30 H28 N5 O13 Sm
• Calculated formula: C30 H28 N5 O13 Sm
• SMILES: [Sm]123456([O](C)c7cccc(c7O1)C=[NH+][C@@H](c1ccccc1)[C@@H]([N+]=Cc1cccc([O]3C)c1O2)c1ccccc1)(ON(=[O]4)=O)([O]=N(=O)O5)[O]=N(=O)O6
• Title of publication: Crystal structure and Hirshfeld surface analysis of ((<i>S</i>,<i>S</i>)-2,2'-{[(1,2-diphenylethane-1,2-diyl)bis[(azaniumylylidene)methanylylidene]}bis(6-methoxyphenolato))trinitratosamarium(III)
• Authors of publication: Okumura, Yuta; Takiguchi, Yuji; Nakane, Daisuke; Akitsu, Takashiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 579 - 582
• a: 18.9105 ± 0.0006 Å
• b: 15.7993 ± 0.0005 Å
• c: 21.5738 ± 0.0007 Å
• α: 90°
• β: 98.727 ± 0.001°
• γ: 90°
• Cell volume: 6371 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes