Information card for entry 7050651

Structure parameters

• Chemical name: [(h5-C5Me5)Ir(S2N2)Au(PPh3)][ClO4]
• Formula: C28 H30 Au Cl Ir N2 O4 P S2
• Calculated formula: C28 H30 Au Cl Ir N2 O4 P S2
• SMILES: [Au]([N]1=S=NS[Ir]23451[c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: N-Metallation of MS2N2 rings. X-ray crystal structures of [(?5-C5Me5)Ir(S2N2)Au(PPh3)][ClO4], [{(?5-C5Me5)Ir(S2N2)Au}2(�2-dppm)][ClO4]2 and [Au(dppeS-P)Cl]2
• Authors of publication: Aucott, Stephen M.; Bhattacharyya, Pravat; Milton, Heather L.; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 10
• Pages of publication: 1466
• a: 13.0057 ± 0.0017 Å
• b: 11.2301 ± 0.0015 Å
• c: 21.098 ± 0.003 Å
• α: 90°
• β: 98.213 ± 0.002°
• γ: 90°
• Cell volume: 3049.9 ± 0.7 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 9
• 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: 0.0324
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No