Information card for entry 4338788

Structure parameters

• Formula: C48 H84 Ir2 N2 Si2 Zr2
• Calculated formula: C48 H84 Ir2 N2 Si2 Zr2
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Zr]13456([IrH2]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)[Zr]34567([c]8([cH]3[cH]4[cH]5[cH]68)[Si](C)(C)N7C(C)(C)C)[IrH2]34561[c]1([c]3([c]4([c]5([c]61C)C)C)C)C)N(C(C)(C)C)[Si]2(C)C.C1CCCCC1
• Title of publication: A study on zr-ir multiple bonding active for C-h bond cleavage.
• Authors of publication: Oishi, Masataka; Oshima, Masato; Suzuki, Hiroharu
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6634 - 6654
• a: 10.5754 ± 0.0004 Å
• b: 19.025 ± 0.0006 Å
• c: 12.8991 ± 0.0005 Å
• α: 90°
• β: 103.138 ± 0.0013°
• γ: 90°
• Cell volume: 2527.33 ± 0.16 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• 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: 0.0269
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No