Information card for entry 4112764

Structure parameters

• Common name: CpsIrdmpmCl
• Chemical name: [Cp*Ir(dmpm)Cl][BArF4]
• Formula: C39 H29 B Cl F20 Ir P2
• Calculated formula: C39 H29 B Cl F20 Ir P2
• SMILES: [Ir]12345(Cl)([P](C[P]1(C)C)(C)C)[c]1([c]2(C)[c]4([c]5([c]31C)C)C)C.Fc1c(c(F)c(c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)F
• Title of publication: Synthesis and Properties of Compressed Dihydride Complexes of Iridium: Theoretical and Spectroscopic Investigations
• Authors of publication: Ricard Gelabert; Miquel Moreno; José M. Lluch; Agustí Lledós; Vincent Pons; Michael D. Heinekey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8813 - 8822
• a: 11.562 ± 0.0004 Å
• b: 12.244 ± 0.0005 Å
• c: 15.14 ± 0.0008 Å
• α: 74.269 ± 0.0018°
• β: 80.129 ± 0.0015°
• γ: 84.017 ± 0.004°
• Cell volume: 2028.71 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No