Information card for entry 7014233

Structure parameters

• Formula: C18 H46 B18 Ir P
• Calculated formula: C18 H46 B18 Ir P
• SMILES: [IrH]1234567([c]8([c]4([c]3([c]2([c]18C)C)C)C)C)[BH]123[BH]489[BH]%10%11%12[BH]%1314[B]14%14%11([B]%11%1563%13[H][BH]36%15[BH]%134%11[BH]4%111[BH]13%13[BH]3%134[BH2]461[H][BH]134[H][BH]%14%11%131)[BH]13%12([BH]49%10[BH]528[BH]714[H]3)[P](C)(C)c1ccccc1
• Title of publication: Macropolyhedral boron-containing cluster chemistry. Ligand-induced two-electron variations of intercluster bonding intimacy. Structures of nineteen-vertex [(eta5-C5Me5)HIrB18H19(PMe2Ph)] and the related carbene complex [(eta5-C5Me5)HIrB18H19[C(NHMe)2]].
• Authors of publication: Shea, Suzanne L.; Jelínek, Tomás; Perera, Sarath D.; Stíbr, Bohumil; Thornton-Pett, Mark; Kennedy, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 10
• Pages of publication: 1521 - 1523
• a: 10.2788 ± 0.0009 Å
• b: 17.2512 ± 0.0015 Å
• c: 18.1263 ± 0.0017 Å
• α: 99.201 ± 0.008°
• β: 98.006 ± 0.009°
• γ: 90.678 ± 0.008°
• Cell volume: 3140 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No