Information card for entry 4322271

Structure parameters

• Formula: C33 H47 Er N8
• Calculated formula: C33 H47 Er N8
• SMILES: c1(cc(C)[n]2[Er]34(n12)([n]1c(cc(C)n41)C)([n]1ccc(cc1)C(C)(C)C)([n]1c(cc(C)n31)C)[n]1ccc(cc1)C(C)(C)C)C
• Title of publication: Synthesis, Structure, and Molecular Orbital Studies of Yttrium, Erbium, and Lutetium Complexes Bearing η2-Pyrazolato Ligands: Development of a New Class of Precursors for Doping Semiconductors
• Authors of publication: Dirk Pfeiffer; Bhekumusa J. Ximba; Louise M. Liable-Sands; Arnold L. Rheingold; Mary Jane Heeg; David M. Coleman; H. Bernhard Schlegel; Thomas F. Kuech; Charles H. Winter
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4539 - 4548
• a: 13.6404 ± 0.0003 Å
• b: 13.6404 ± 0.0003 Å
• c: 19.1118 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3555.95 ± 0.13 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for all reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.0501
• Goodness-of-fit parameter for all reflections: 0.88
• Goodness-of-fit parameter for significantly intense reflections: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No