Information card for entry 7014052

Structure parameters

• Chemical name: Hexakis(3,5-diphenylpyrazolato)dilutetium(III)
• Formula: C90 H66 Lu2 N12
• Calculated formula: C90 H66 Lu2 N12
• SMILES: [Lu]1234([N]5([Lu]6789%10(n%11[n]7c(c7ccccc7)cc%11c7ccccc7)n7[n]8c(c8ccccc8)cc7c7ccccc7)N19=C(c1ccccc1)C=C5c1ccccc1)([N]1%10N62=C(c2ccccc2)C=C1c1ccccc1)(n1[n]3c(c2ccccc2)cc1c1ccccc1)[n]1n4c(c2ccccc2)cc1c1ccccc1
• Title of publication: Reactions of lanthanoid metals with 3,5-diphenylpyrazole at elevated temperatures: synthesis and structures of both homoleptic, [Ln3(Ph2pz)9] (Ln = La, Nd), [Ln2(Ph2pz)6] (Ln = Er, Lu), and heteroleptic, [Ln(Ph2pz)3(Ph2pzH)2] (Ln = La, Nd, Gd, Tb, Er or Yb), pyrazolate complexes.
• Authors of publication: Deacon, Glen B.; Forsyth, Craig M.; Gitlits, Alex; Skelton, Brian W.; White, Allan H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1239 - 1247
• a: 12.7838 ± 0.0002 Å
• b: 18.9626 ± 0.0004 Å
• c: 30.0967 ± 0.0005 Å
• α: 90°
• β: 98.18 ± 0.001°
• γ: 90°
• Cell volume: 7221.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No