Information card for entry 2020621

Structure parameters

• Chemical name: Bis[tetrakis(3-methyl-1<i>H</i>-pyrazol-1-yl)borato]samarium(II)
• Formula: C32 H40 B2 N16 Sm
• Calculated formula: C32 H40 B2 N16 Sm
• SMILES: [Sm]12345([n]8[n]1(ccc8C)[B](n1[n]2c(C)cc1)(n1[n]3c(C)cc1)n1nc(C)cc1)[n]1n(ccc1C)[B](n1[n]4c(C)cc1)(n1[n]5c(C)cc1)n1nc(C)cc1
• Title of publication: Side-on coordination mode of a pyrazolyl group in the structure of a divalent [Sm{B(3-Mepz)~4~}~2~] complex (3-Mepz is 3-methylpyrazol-1-yl)
• Authors of publication: Arikawa, Yasuhiro; Inada, Kei-ichiro; Onishi, Masayoshi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 838 - 841
• a: 11.2742 ± 0.001 Å
• b: 22.304 ± 0.003 Å
• c: 14.4624 ± 0.0003 Å
• α: 90°
• β: 95.3065 ± 0.0006°
• γ: 90°
• Cell volume: 3621.1 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes