Information card for entry 4114834

Structure parameters

• Formula: C51 H72 I4 Ir4 N8
• Calculated formula: C51 H64 I4 Ir4 N8
• SMILES: [Ir]12345(I)(N=C=[NH][Ir]6789(I)(N=C=[NH][Ir]%10%11%12%13(I)(N=C=[NH][Ir]%14%15%16%17(I)(N=C=[NH]1)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.c1(C)ccccc1
• Title of publication: Syntheses and Skeletal Transformations of NCNH- and NCN-Bridged Tetrairidium(III) Cages
• Authors of publication: Yoshiaki Tanabe; Shigeki Kuwata; Youichi Ishii
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 6528 - 6529
• a: 13.654 ± 0.009 Å
• b: 13.776 ± 0.008 Å
• c: 32.91 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6190 ± 6 ų
• Cell temperature: 294.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.373
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No