C31H29OSm, monoclinic, P21/C | 22533-62-6

• 英文名称: C31H29OSm, monoclinic, P21/C
• CAS: 22533-62-6；104764-86-5
• 化学式: C₃₁H₂₉OSm
• 分子量: 567.931
• InChiKey: XKJCSEXOKXXJED-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  四氢呋喃 、 sodium indenyl 、 氯化钐 以 四氢呋喃 为溶剂， 以75%的产率得到C31H29OSm, monoclinic, P21/C
  参考文献：
  名称：

  Crystal structure, conformational diversity and solution NMR spectroscopy of four tris(indenyl)lanthanoid(III) tetrahydrofuran adducts: [Ln(C9H7)3 · THF] (Ln = La, Pr, Nd, Sm)

  摘要：

  Four homologous tris(indenyl)lanthanoid(III) adducts, [Ln(C9H7)(3)THF] (THF = tetrahydrofuran), with Ln = La (1), Pr (2), Nd (3) and Sm (4) were prepared in excellent yields, and six single crystals, 1a, 1b, 2, 3a, 3b and 4 (1 and 3 being at least dimorphic) have been subjected to detailed X-ray studies. The C-5-fragments of the C9H7 ligands are almost pentahapto-bonded, and either two or three C9H7 units adopt paddle-wheel-like orientations. The crystals 1a, 2 and 3a contain two molecules of different conformation, one molecule displaying one C9H7 benzo group in a transoid orientation relative to the THF ligand. A similar conformation, albeit with one cisoid benzo group, is realized in 1b. Three characteristic structural motifs, I(1a, 2, 3a), II (1b) and III (3b, 4), emerge from the present results, and appear to be consistent with earlier findings. Motif III is most remarkable in view of its hexagonal, chiral space group P6(3), owing to 'trigonally disordered' THF units. Solution H-1 NMR spectroscopy indicates three rapidly equilibrating virtually equivalent C9H7 ligands, the La-139 NMR spectrum of 1 and the MCD spectrum of 2 admitting again eta(5)-coordination. The long-pending suggestion of predominantly eta(1)-coordinated C9H7 ligands in dissolved molecules of 4 seems to be no longer justified. (C) 1997 Elsevier Science S.A.

  DOI：

  10.1016/s0022-328x(97)00565-2