Information card for entry 4309360

Structure parameters

• Common name: [Ce(HDAPBHPSC)2]Cl
• Chemical name: Bis(2,6-diacetylpyridine-benzoylhydrazonato-4-phenylsemicarbazone)cerium(III) chlorid
• Formula: C46 H42 Ce Cl N12 O4
• Calculated formula: C46 H42 Ce Cl N12 O4
• SMILES: N1[N]2=C(c3[n]4c(C(=[N]5NC(=[O][Ce]6789245(OC=1c1ccccc1)[O]=C(Nc1ccccc1)N[N]8=C(C)c1[n]7c(C(=[N]6N=C(O9)c2ccccc2)C)ccc1)Nc1ccccc1)C)ccc3)C.[Cl-]
• Title of publication: Controlled Ligand Deprotonation in Lanthanide Chelates with Asymmetric Semicarbazone/Benzoylhydrazone or Semicarbazone/Thiosemicarbazone Coordination Spheres
• Authors of publication: Alexander Jagst; Agustin Sánchez; Ezequiel M. Vázquez-López; Ulrich Abram
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5738 - 5744
• a: 12.891 ± 0.001 Å
• b: 21.859 ± 0.002 Å
• c: 35.026 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9869.8 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.3008
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No