Information card for entry 4123458

Structure parameters

• Formula: C80 H72 Ce Cl6 N4 P3
• Calculated formula: C80 H72 Ce Cl6 N4 P3
• Title of publication: Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6(x-) (x = 3, 2).
• Authors of publication: Löble, Matthias W; Keith, Jason M.; Altman, Alison B.; Stieber, S Chantal E; Batista, Enrique R.; Boland, Kevin S.; Conradson, Steven D.; Clark, David L.; Lezama Pacheco, Juan; Kozimor, Stosh A.; Martin, Richard L.; Minasian, Stefan G.; Olson, Angela C.; Scott, Brian L.; Shuh, David K.; Tyliszczak, Tolek; Wilkerson, Marianne P.; Zehnder, Ralph A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 7
• Pages of publication: 2506 - 2523
• a: 15.4642 ± 0.0009 Å
• b: 15.25 ± 0.0009 Å
• c: 16.0021 ± 0.0009 Å
• α: 90°
• β: 91.415 ± 0.001°
• γ: 90°
• Cell volume: 3772.6 ± 0.4 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No