Information card for entry 7015559

Structure parameters

• Formula: C30 H44 B Cl5 Ir2 N6 S3
• Calculated formula: C30 H44 B Cl5 Ir2 N6 S3
• SMILES: [IrH]12345([S]=c6n([B]2(n2c(=[S]1)n(cc2)C)n1c(=[S][Ir]278(Cl)[CH]9=[CH]2CC[CH]7=[CH]8CC9)n(cc1)C)ccn6C)[CH]1=[CH]3CC[CH]4=[CH]5CC1.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: 10.8535 ± 0.0018 Å
• b: 14.237 ± 0.003 Å
• c: 14.797 ± 0.003 Å
• α: 113.731 ± 0.007°
• β: 91.748 ± 0.007°
• γ: 108.989 ± 0.007°
• Cell volume: 1944.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No