Information card for entry 7112110

Structure parameters

• Formula: C170 H143 Ce4 N29 O30
• Calculated formula: C170.02 H127 Ce4 N29 O30.08
• Title of publication: Fluorescent detection of RDX within DHPA-containing metal-organic polyhedra
• Authors of publication: Liang Zhao; Yulu Chu; Cheng He; Chunying Duan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3467
• a: 18.598 ± 0.003 Å
• b: 18.598 ± 0.003 Å
• c: 31.814 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11004 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2276
• Weighted residual factors for all reflections included in the refinement: 0.2566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No