Information card for entry 4322269

Structure parameters

• Formula: C44 H77 Er N8
• Calculated formula: C44 H77 Er N8
• SMILES: [Er]123([n]4n1c(cc4C(C)(C)C)C(C)(C)C)([n]1n2c(cc1C(C)(C)C)C(C)(C)C)([n]1[nH]c(cc1C(C)(C)C)C(C)(C)C)n1[n]3c(cc1C(C)(C)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: 20.9714 ± 0.0003 Å
• b: 10.6371 ± 0.0002 Å
• c: 22.1332 ± 0.0001 Å
• α: 90°
• β: 93.397 ± 0.001°
• γ: 90°
• Cell volume: 4928.69 ± 0.12 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.0808
• Goodness-of-fit parameter for all reflections: 1.689
• Goodness-of-fit parameter for significantly intense reflections: 1.759
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No