Information card for entry 7015556

Structure parameters

• Formula: C16 H20 B Cl2 Ir N6 O2 S2
• Calculated formula: C16 H20 B Cl2 Ir N6 O2 S2
• SMILES: [IrH]12([S]=c3n([B]2(n2c(=[S]1)n(cc2)C)n1nc(cc1C)C)ccn3C)(C#[O])C#[O].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: 8.8351 ± 0.0002 Å
• b: 10.3766 ± 0.0002 Å
• c: 13.2958 ± 0.0004 Å
• α: 73.239 ± 0.001°
• β: 84.423 ± 0.001°
• γ: 85.728 ± 0.001°
• Cell volume: 1160.24 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No