Information card for entry 4113139

Structure parameters

• Formula: C84 H80 Cl10 O2 P4 Rh2 S2
• Calculated formula: C84 H80 Cl10 O2 P4 Rh2 S2
• SMILES: C1[S]2c3ccc(cc3)c3ccc(cc3)OCC[P](c3ccccc3)(c3ccccc3)[Rh]3([P](CC[S]3c3ccc(cc3)c3ccc(OCC[P]([Rh]2(Cl)[P](C1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cc3)(c1ccccc1)c1ccccc1)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Halide-Induced Supramolecular Ligand Rearrangement
• Authors of publication: Aaron M. Brown; Maxim V. Ovchinnikov; Charlotte L. Stern; Chad A. Mirkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14316 - 14317
• a: 9.8954 ± 0.0006 Å
• b: 12.8828 ± 0.0008 Å
• c: 17.6478 ± 0.0011 Å
• α: 68.85 ± 0.001°
• β: 89.356 ± 0.001°
• γ: 81.645 ± 0.001°
• Cell volume: 2073.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0508
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No