Information card for entry 4343970

Structure parameters

• Formula: C55 H77 Cl2 F3 N4 O3 P2 Rh2 S
• Calculated formula: C48 H69 Cl2 F3 N4 O3 P2 Rh2 S
• SMILES: [Rh]1234([P]5(N(C(C)(C)C)[P]([Rh]678(Cl)[CH]9=[CH]7C7[CH]8=[CH]6C9C7)(Cl)N5C(C)(C)C)N(C=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[CH]1=[CH]2C2[CH]3=[CH]4C1C2.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A Combined Experimental and Computational Study.
• Authors of publication: Roth, Torsten; Vasilenko, Vladislav; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7636 - 7644
• a: 13.08913 ± 0.0001 Å
• b: 20.4942 ± 0.00014 Å
• c: 20.83769 ± 0.00015 Å
• α: 90°
• β: 99.0958 ± 0.0007°
• γ: 90°
• Cell volume: 5519.45 ± 0.07 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No