Information card for entry 7014232

Structure parameters

• Formula: C13 H43 B18 Ir N2
• Calculated formula: C13 H43 B18 Ir N2
• 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[BH]461[H][BH]134[H][BH]%14%11%131)[B]13%12(C(=[NH+]C)NC)[BH]49%10[BH]528[BH]714[H]3
• 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: 12.6547 ± 0.0002 Å
• b: 11.4546 ± 0.0002 Å
• c: 21.2777 ± 0.0004 Å
• α: 90°
• β: 104.557 ± 0.0011°
• γ: 90°
• Cell volume: 2985.29 ± 0.09 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No