Information card for entry 7027045

Structure parameters

• Formula: C82 H130 B2 Mo2 N12 O10 Yb2
• Calculated formula: C82 H130 B2 Mo2 N12 O10 Yb2
• SMILES: C([Mo]12345(C#[O][Yb]67([n]8n([BH](n9[n]6c(cc9C)C(C)(C)C)n6[n]7c(cc6C)C(C)(C)C)c(cc8C(C)(C)C)C)([O]#C[Mo]6789(C#[O])(C#[O][Yb]%10%11([n]%12n([BH](n%13[n]%10c(cc%13C)C(C)(C)C)n%10[n]%11c(cc%10C)C(C)(C)C)c(cc%12C(C)(C)C)C)([O]#C5)[O]5CCCC5)[c]5([cH]9[cH]8[cH]7[cH]65)C)[O]5CCCC5)[c]5([cH]4[cH]3[cH]2[cH]15)C)#[O].O(CC)CC.O(CC)CC
• Title of publication: Isocarbonyl complexes of divalent samarium and ytterbium. The molecular structures of [{Ln(TptBu,Me)(THF)(μ-CO)2Mo(η-C5H4Me)(CO)}2] (Ln = Sm, Yb)
• Authors of publication: Hillier, Anna C.; Sella, Andrea; Elsegood, Mark R. J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 22
• Pages of publication: 3871
• a: 13.6797 ± 0.0007 Å
• b: 13.7364 ± 0.0008 Å
• c: 15.1241 ± 0.0008 Å
• α: 63.213 ± 0.002°
• β: 67.115 ± 0.002°
• γ: 89.525 ± 0.002°
• Cell volume: 2288.6 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No