Information card for entry 7015557

Structure parameters

• Formula: C34 H37 B Cl4 Ir N6 O P S2
• Calculated formula: C34 H37 B Cl4 Ir N6 O P S2
• SMILES: [IrH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S]=c3n([B]2(n2c(n(cc2)C)=[S]1)n1nc(cc1C)C)ccn3C)C#[O].C(Cl)Cl.C(Cl)Cl
• Title of publication: Potassium S2N-heteroscorpionates: structure and iridaboratrane formation.
• Authors of publication: López-Gómez, María J; Connelly, Neil G.; Haddow, Mairi F.; Hamilton, Alex; Lusi, Matteo; Baisch, Ulrich; Orpen, A. Guy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4647 - 4659
• a: 11.7634 ± 0.0004 Å
• b: 12.839 ± 0.0005 Å
• c: 14.8572 ± 0.0006 Å
• α: 85.971 ± 0.001°
• β: 72.129 ± 0.001°
• γ: 67.116 ± 0.002°
• Cell volume: 1964.45 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No