Information card for entry 4106464

Structure parameters

• Formula: C67 H104 B3 Cl8 Ir N2 P2
• Calculated formula: C67 H104 B3 Cl8 Ir N2 P2
• SMILES: [IrH2]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)[H][BH]([NH](C)[BH2][NH2]C)[H]1.[B-](c1cc(cc(c1)Cl)Cl)(c1cc(cc(c1)Cl)Cl)(c1cc(cc(c1)Cl)Cl)c1cc(cc(c1)Cl)Cl.CCCCC
• Title of publication: Catching the First Oligomerization Event in the Catalytic Formation of Polyaminoboranes: H3B.NMeHBH2.NMeH2 Bound to Iridium
• Authors of publication: Heather C. Johnson; Alasdair P. M. Robertson; Adrian B. Chaplin; Laura J. Sewell; Amber L. Thompson; Mairi F. Haddow; Ian Manners; Andrew S. Weller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11076 - 11079
• a: 13.418 ± 0.003 Å
• b: 14.765 ± 0.003 Å
• c: 23.308 ± 0.006 Å
• α: 72.626 ± 0.013°
• β: 74.181 ± 0.01°
• γ: 69.118 ± 0.012°
• Cell volume: 4045.4 ± 1.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0582
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No