Information card for entry 7107911

Structure parameters

• Formula: C37 H47 B9 Cl3 Ir P2
• Calculated formula: C37 H47 B9 Cl3 Ir P2
• SMILES: [Ir]12345(Cl)([P](c6ccccc6)([C]678[BH]9%10%11[BH]%12%13%14[BH]%1569[BH]69%12[BH]%12%16%13[BH]%13%10%14[BH]%16([BH]6%12[C]8%159[P]1(c1ccccc1)c1ccccc1)[BH]7%11%13)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)Cl
• Title of publication: Zwitterionic half-sandwich Rh and Ir complexes containing a diphosphine nido-carborane ligand: synthesis, structure transformation and application in H2 activation
• Authors of publication: Zi-Jian Yao; Xian-Kuan Huo; Guo-Xin Jin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6714
• a: 10.584 ± 0.004 Å
• b: 11.279 ± 0.004 Å
• c: 18.27 ± 0.006 Å
• α: 76.059 ± 0.004°
• β: 74.745 ± 0.004°
• γ: 84.583 ± 0.004°
• Cell volume: 2041.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No