Information card for entry 7104642

Structure parameters

• Formula: C98 H94 Cl10 N6 O4 P4 Rh2 S4
• Calculated formula: C94 H84 Cl2 N6 O4 P4 Rh2 S4
• SMILES: [Rh]123[S](CC[P]2(c2ccccc2)c2ccccc2)c2ccc(NC(=O)c4nc(ccc4)C(=O)Nc4ccc([S]5[Rh]6([S](c7ccc(NC(=O)c8nc(C(=O)Nc9ccc([S]1CC[P]3(c1ccccc1)c1ccccc1)cc9)ccc8)cc7)CC[P]6(c1ccccc1)c1ccccc1)[P](CC5)(c1ccccc1)c1ccccc1)cc4)cc2.[Cl-].[Cl-]
• Title of publication: Pseudo-allosteric regulation of the anion binding affinity of a macrocyclic coordination complex.
• Authors of publication: Kuwabara, Junpei; Yoon, Hyo Jae; Mirkin, Chad A; DiPasquale, Antonio G; Rheingold, Arnold L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 30
• Pages of publication: 4557 - 4559
• a: 17.477 ± 0.005 Å
• b: 37.81 ± 0.01 Å
• c: 15.719 ± 0.004 Å
• α: 90°
• β: 110.518 ± 0.004°
• γ: 90°
• Cell volume: 9729 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No