Information card for entry 7007858

Structure parameters

• Formula: C20 H45 B16 Cl Ir2
• Calculated formula: C20 H45 B16 Cl Ir2
• SMILES: [Ir]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[BH]123[B]49%105[Ir]5%11%12%13%14%15([c]%16([c]5([c]%11([c]%12([c]%13%16C)C)C)C)C)[BH]5%11%12[BH]%13%16%17[BH]%18%195[BH]5%15%12[H][BH]5%18%12[H][BH]%12%16%19[B]58%10%17[B]89%14%11%13[BH]914[BH]142[BH]263[BH]34([H][BH]8913)[B]752Cl
• Title of publication: Macropolyhedral boron-containing cluster chemistry. Cluster opening and B-frame rearrangement in the reaction of B(16)H(20) with [{(IrCl(2)(eta(5)-C(5)Me(5))}(2)]. Synchrotron X-ray structures of [(eta(5)-C(5)Me(5))(2)Ir(2)B(16)H(17)Cl] and [(eta(5)-C(5)Me(5))(2)Ir(2)B(16)H(15)Cl].
• Authors of publication: Carr, Michael J.; Perera, Sarath D.; Jelínek, Tomás; Kilner, Colin A.; Clegg, William; Stíbr, Bohumil; Kennedy, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 44
• Pages of publication: 5221 - 5224
• a: 11.517 ± 0.0005 Å
• b: 31.2197 ± 0.0013 Å
• c: 9.6161 ± 0.0004 Å
• α: 90°
• β: 113.337 ± 0.001°
• γ: 90°
• Cell volume: 3174.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.6932 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No