Information card for entry 4087469

Structure parameters

• Formula: C22 H34 B7 I Ir N
• Calculated formula: C22 H34 B7 I Ir N
• SMILES: [Ir]123456([CH]78[BH]9%10%11[BH]%12%13%14[BH]279[BH]23%12[C]31([CH]17[BH]%1323[BH]%10%141[BH]8%117I)c1ccccc1)([CH]1=[CH]4CC[CH]5=[CH]6CC1)C#[N]C(C)(C)C
• Title of publication: Syntheses, Structural Characterizations, and Reactivity Studies of Half-Sandwich Cobalt, Rhodium, and Iridium Metallatricarbadecaboranyl Complexes
• Authors of publication: Berkeley, Emily R.; Perez-Gavilan, Ariane; Carroll, Patrick J.; Sneddon, Larry G.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1396
• a: 9.7484 ± 0.0005 Å
• b: 17.0714 ± 0.0009 Å
• c: 15.9074 ± 0.0008 Å
• α: 90°
• β: 104.075 ± 0.002°
• γ: 90°
• Cell volume: 2567.8 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No