Information card for entry 4338108

Structure parameters

• Formula: C98 H75 F12 N17 O16 Pd2 S4
• Calculated formula: C98 H66 F12 N17 O16 Pd2 S4
• Title of publication: Encapsulation of a Metal Complex within a Self-Assembled Nanocage: Synergy Effects, Molecular Structures, and Density Functional Theory Calculations.
• Authors of publication: Desmarets, Christophe; Gontard, Geoffrey; Cooksy, Andrew L.; Rager, Marie Noelle; Amouri, Hani
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4287 - 4294
• a: 13.0241 ± 0.0012 Å
• b: 13.3619 ± 0.0014 Å
• c: 17.873 ± 0.003 Å
• α: 98.136 ± 0.007°
• β: 97.312 ± 0.007°
• γ: 109.328 ± 0.005°
• Cell volume: 2854.6 ± 0.6 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2188
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No